[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19N8O12P3 — CID 174116763

IUPAC[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(N=[N+]=[N-])C2CC2[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H19N8O12P3/c1-13(19-20-15)6-2-5(6)11(21-4-16-8-9(21)17-12(14)18-10(8)22)31-7(13)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4-7,11H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,14,17,18,22)/t5?,6?,7-,11-,13?/m1/s1
InChIKeyYXTGWJGHUNVQJQ-KCLYGPAWSA-N
MW572.26 g/mol
LogP0.65
Rot. Bonds9

About [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174116763) has the molecular formula C13H19N8O12P3 and a molecular weight of 572.26 g/mol. Its IUPAC name is [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID174116763
Molecular FormulaC13H19N8O12P3
Molecular Weight572.26 g/mol
Exact Mass572.03
IUPAC Name[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1(N=[N+]=[N-])C2CC2[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C13H19N8O12P3/c1-13(19-20-15)6-2-5(6)11(21-4-16-8-9(21)17-12(14)18-10(8)22)31-7(13)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4-7,11H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,14,17,18,22)/t5?,6?,7-,11-,13?/m1/s1
InChIKeyYXTGWJGHUNVQJQ-KCLYGPAWSA-N
XLogP0.65
TPSA307.40 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136644671
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167672194
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174116763) is [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1(N=[N+]=[N-])C2CC2[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YXTGWJGHUNVQJQ-KCLYGPAWSA-N. The full InChI is InChI=1S/C13H19N8O12P3/c1-13(19-20-15)6-2-5(6)11(21-4-16-8-9(21)17-12(14)18-10(8)22)31-7(13)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4-7,11H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,14,17,18,22)/t5?,6?,7-,11-,13?/m1/s1.
What are the key properties of [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 572.26 g/mol, XLogP of 0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-5-methyl-3-oxabicyclo[4.1.0]heptan-4-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174116763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).