[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17ClFN6O12P3 — CID 137482252

IUPAC[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@](Cl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H17ClFN6O12P3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-4(13)6(20)11(12,29-9)2-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,9,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,15,17,18)/t4-,6-,9+,11+/m0/s1
InChIKeyWCVOQWZYEJZGLR-RYNVUYHKSA-N
MW572.66 g/mol
LogP-0.04
Rot. Bonds9

About [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137482252) has the molecular formula C11H17ClFN6O12P3 and a molecular weight of 572.66 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID137482252
Molecular FormulaC11H17ClFN6O12P3
Molecular Weight572.66 g/mol
Exact Mass571.98
IUPAC Name[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@](Cl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C11H17ClFN6O12P3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-4(13)6(20)11(12,29-9)2-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,9,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,15,17,18)/t4-,6-,9+,11+/m0/s1
InChIKeyWCVOQWZYEJZGLR-RYNVUYHKSA-N
XLogP-0.04
TPSA270.93 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 5-0.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166016048
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 139293637
[[(1R,3R,4R,7S)-3-(2,6-diaminopurin-9-yl)-7-hydroxy-2-oxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125369
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482486
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[[(2R,3R,5R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172642320
[[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 74379710
[[5-(2-amino-6-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123616314
[(2R,3S,4R,5R)-5-[2-amino-6-[2-(2-chloroacetyl)hydrazinyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90477870
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 137482201

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137482252) is [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](Cl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F.
What is the InChIKey of [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WCVOQWZYEJZGLR-RYNVUYHKSA-N. The full InChI is InChI=1S/C11H17ClFN6O12P3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-4(13)6(20)11(12,29-9)2-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,6,9,20H,2H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,15,17,18)/t4-,6-,9+,11+/m0/s1.
What are the key properties of [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 572.66 g/mol, XLogP of -0.04, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137482252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).