[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N8O13P3 — CID 165031981

IUPAC[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NCOC1C[C@H](Cn2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H19N8O13P3/c13-12-17-10-9(11(21)18-12)15-4-20(10)2-6-1-7(29-5-16-19-14)8(31-6)3-30-35(25,26)33-36(27,28)32-34(22,23)24/h4,6-8H,1-3,5H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,13,17,18,21)/t6-,7?,8-/m1/s1
InChIKeyWHYXULAKMJNIKD-OECOWPMFSA-N
MW576.25 g/mol
LogP-0.14
Rot. Bonds12

About [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165031981) has the molecular formula C12H19N8O13P3 and a molecular weight of 576.25 g/mol. Its IUPAC name is [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID165031981
Molecular FormulaC12H19N8O13P3
Molecular Weight576.25 g/mol
Exact Mass576.03
IUPAC Name[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NCOC1C[C@H](Cn2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H19N8O13P3/c13-12-17-10-9(11(21)18-12)15-4-20(10)2-6-1-7(29-5-16-19-14)8(31-6)3-30-35(25,26)33-36(27,28)32-34(22,23)24/h4,6-8H,1-3,5H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,13,17,18,21)/t6-,7?,8-/m1/s1
InChIKeyWHYXULAKMJNIKD-OECOWPMFSA-N
XLogP-0.14
TPSA316.63 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [azidomethoxy(hydroxy)phosphoryl] hydrogen phosphate
CID 175032329
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[[(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
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343
[[(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
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
[[(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
[(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
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165031981) is [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NCOC1C[C@H](Cn2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WHYXULAKMJNIKD-OECOWPMFSA-N. The full InChI is InChI=1S/C12H19N8O13P3/c13-12-17-10-9(11(21)18-12)15-4-20(10)2-6-1-7(29-5-16-19-14)8(31-6)3-30-35(25,26)33-36(27,28)32-34(22,23)24/h4,6-8H,1-3,5H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,13,17,18,21)/t6-,7?,8-/m1/s1.
What are the key properties of [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 576.25 g/mol, XLogP of -0.14, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165031981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).