Nitric acid--2-amino-3,7-dihydro-6H-purin-6-one--water (2/1/2)

CAS Number: 495413-83-7

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NC(Nc1c2[nH]cn1)=NC2=O.[O-][N+](O)=O.[O-][N+](O)=O.O.O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HNO3.HNO3.C5H5N5O.H2O.H2O

Molecular Weight

151.129

Drug-likeness

2.5783

CAS

495413-83-7

InChI key

GVZKPBNJZUHBIM-UHFFFAOYSA-N

SMILES

NC(Nc1c2[nH]cn1)=NC2=O.[O-][N+](O)=O.[O-][N+](O)=O.O.O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	495413-83-7
Molecule Name	Nitric acid--2-amino-3,7-dihydro-6H-purin-6-one--water (2/1/2)
Molecular Formula	HNO3.HNO3.C5H5N5O.H2O.H2O
SMILES	NC(Nc1c2[nH]cn1)=NC2=O.[O-][N+](O)=O.[O-][N+](O)=O.O.O
InChI	InChI=1S/C5H5N5O.2HNO3.2H2O/c6-5-9-3-2(4(11)10-5)7-1-8-3;22-1(3)4;;/h1H,(H4,6,7,8,9,10,11);2(H,2,3,4);2*1H2
InChI Key	GVZKPBNJZUHBIM-UHFFFAOYSA-N
CanonicalSyTyLFy	a880f7d4d0f2ed25
TotalMolweight	313.182
Molecular Weight	151.129
MonoisotopicMass	151.04941
CLogP	-1.4138
CLogS	-2.007
H Acceptors	6
H Donors	3
TotalSurfaceArea	108.79
Relative PSA	0.7008
PolarSurfaceArea	96.16
Drug-likeness	2.5783
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54545
Molecula Flexibility	0.16845
Molecular Complexity	0.76416
Fragments	5
Non HAtoms	11
NonCHAtoms	6
Electronegative Atoms	6
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	5
Aromatic Nitrogens	2
BasicNitrogens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100021-85-0	none	high	high	H3O4P.C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
100033-59-8	none	none	none	C8H16N2	140.229	0.9406	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100010-99-9	none	none	none	C11H24O2	188.31	-23.185	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000269-71-5	none	none	high	C12H18N2O2	222.287	-10.925	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100-27-6	low	none	none	C8H9NO3	167.163	-9.2735	ChemrytIQ
100-99-2	none	none	low	C12H27Al	198.328	-22.009	ChemrytIQ
1000018-22-3	none	none	none	C16H22N3O4Br	400.272	-33.051	ChemrytIQ
100-71-0	none	none	none	C7H9N	107.155	-2.2725	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000068-23-4	none	low	none	C14H18NO5B	291.11	-44.603	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
100-91-4	none	none	high	C17H25NO3	291.39	3.3475	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ