5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine

CAS Number: 10003-95-9
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CC(C(N1)=O)=CN([C@@H](C2)O[C@H](COP(O)(OP(O)(OP(O)(OP(O)(O)=O)=O)=O)=O)[C@H]2O)C1=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C10H18N2O17P4
Molecular Weight
562.146
Drug-likeness
-25.989
CAS
10003-95-9
InChI key
KXJSIJGTZXYYNM-RNJXMRFFSA-N
SMILES
CC(C(N1)=O)=CN([C@@H](C2)O[C@H](COP(O)(OP(O)(OP(O)(OP(O)(O)=O)=O)=O)=O)[C@H]2O)C1=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 10003-95-9
Molecule Name 5'-O-{Hydroxy[(hydroxy{[hydroxy(phosphonooxy) phosphoryl]oxy}phosphoryl)oxy] phosphoryl}thymidine
Molecular Formula C10H18N2O17P4
SMILES CC(C(N1)=O)=CN([C@@H](C2)O[C@H](COP(O)(OP(O)(OP(O)(OP(O)(O)=O)=O)=O)=O)[C@H]2O)C1=O
InChI InChI=1S/C10H18N2O17P4/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(26-8)4-25-31 (19,20)28-33(23,24)29-32(21,22)27-30(16,17) 18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m0/s1
InChI Key KXJSIJGTZXYYNM-RNJXMRFFSA-N
CanonicalSyTyLFy 73f4b42472ae8bce
TotalMolweight 562.146
Molecular Weight 562.146
MonoisotopicMass 561.955601
CLogP -11.868
CLogS 3.694
H Acceptors 19
H Donors 7
TotalSurfaceArea 328.93
Relative PSA 0.72286
PolarSurfaceArea 324.46
Drug-likeness -25.989
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.54545
Molecula Flexibility 0.73703
Molecular Complexity 0.85231
Fragments 1
Non HAtoms 33
NonCHAtoms 23
Electronegative Atoms 23
StereoCenters 6
Rotatable Bond 10
Rings Closures 2
Small Rings 2
Sp3Atoms 21
Symmetricatoms 1
Amides 2
AcidicOxygens 5
StereoCon unknown chirality

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