[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H15N8O14P3 — CID 135890069

IUPAC[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H15N8O14P3/c11-9-14-6-3(7(21)15-9)13-10(16-17-12)18(6)8-5(20)4(19)2(30-8)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-5,8,19-20H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,11,14,15,21)/t2-,4-,5-,8-/m0/s1
InChIKeyJOEORHHXHRXYIW-SFOZADRHSA-N
MW564.19 g/mol
LogP-1.39
Rot. Bonds9

About [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135890069) has the molecular formula C10H15N8O14P3 and a molecular weight of 564.19 g/mol. Its IUPAC name is [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135890069
Molecular FormulaC10H15N8O14P3
Molecular Weight564.19 g/mol
Exact Mass563.99
IUPAC Name[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H15N8O14P3/c11-9-14-6-3(7(21)15-9)13-10(16-17-12)18(6)8-5(20)4(19)2(30-8)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-5,8,19-20H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,11,14,15,21)/t2-,4-,5-,8-/m0/s1
InChIKeyJOEORHHXHRXYIW-SFOZADRHSA-N
XLogP-1.39
TPSA347.86 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.19
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate
CID 175676034
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
[[(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
sodium [[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135422045
[(2R,3S,4R,5R)-5-(8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135407849
[(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,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
8-Bromoguanosine 5'-monophosphate sodium salt, 95-98%
CID 135445684
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135890069) is [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JOEORHHXHRXYIW-SFOZADRHSA-N. The full InChI is InChI=1S/C10H15N8O14P3/c11-9-14-6-3(7(21)15-9)13-10(16-17-12)18(6)8-5(20)4(19)2(30-8)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-5,8,19-20H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,11,14,15,21)/t2-,4-,5-,8-/m0/s1.
What are the key properties of [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 564.19 g/mol, XLogP of -1.39, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).