Guanosine, 2'-deoxy-, 5'-(ethyl carbonate)

CAS Number: 100021-47-4
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CCOC(OC[C@H]([C@H](C1)O)O[C@H]1n1c(NC(N)=NC2=O)c2nc1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C13H17N5O6
Molecular Weight
339.307
Drug-likeness
-2.7249
CAS
100021-47-4
InChI key
HVBQBIOUEWAZAL-GJMOJQLCSA-N
SMILES
CCOC(OC[C@H]([C@H](C1)O)O[C@H]1n1c(NC(N)=NC2=O)c2nc1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100021-47-4
Molecule Name Guanosine, 2'-deoxy-, 5'-(ethyl carbonate)
Molecular Formula C13H17N5O6
SMILES CCOC(OC[C@H]([C@H](C1)O)O[C@H]1n1c(NC(N)=NC2=O)c2nc1)=O
InChI InChI=1S/C13H17N5O6/c1-2-22-13(21)23-4-7-6(19)3-8(24-7)18-5-15-9-10(18)16-12(14)17-11(9)20/h5-8,19H,2-4H2,1H3,(H3,14,16,17,20)/t6-,7+,8-/m1/s1
InChI Key HVBQBIOUEWAZAL-GJMOJQLCSA-N
CanonicalSyTyLFy ed5f7a5181848cb9
TotalMolweight 339.307
Molecular Weight 339.307
MonoisotopicMass 339.117885
CLogP -0.8602
CLogS -3.487
H Acceptors 11
H Donors 3
TotalSurfaceArea 240.06
Relative PSA 0.52179
PolarSurfaceArea 150.29
Drug-likeness -2.7249
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.58333
Molecula Flexibility 0.39308
Molecular Complexity 0.87243
Fragments 1
Non HAtoms 24
NonCHAtoms 11
Electronegative Atoms 11
StereoCenters 3
Rotatable Bond 6
Rings Closures 3
Small Rings 3
Aromatic Rings 1
Aromatic Atoms 5
Sp3Atoms 11
Aromatic Nitrogens 2
BasicNitrogens 2
StereoCon this enantiomer

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