[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

C20H21N12O11P — CID 137123391

IUPAC[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES[N-]=[N+]=NC12C(O)C1O[C@@H](n1cnc3c(=O)[nH]c(N)nc31)C2OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21N12O11P/c21-19-27-14-7(16(37)28-19)26-4-32(14)18-12(20(29-30-22)10(35)11(20)42-18)43-44(38,39)40-1-5-8(33)9(34)17(41-5)31-3-25-6-13(31)23-2-24-15(6)36/h2-5,8-12,17-18,33-35H,1H2,(H,38,39)(H,23,24,36)(H3,21,27,28,37)/t5-,8-,9-,10?,11?,12?,17-,18-,20?/m1/s1
InChIKeyBONNIAYNFCIULX-LHWSDQDFSA-N
MW636.44 g/mol
LogP-2.72
Rot. Bonds8

About [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 137123391) has the molecular formula C20H21N12O11P and a molecular weight of 636.44 g/mol. Its IUPAC name is [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID137123391
Molecular FormulaC20H21N12O11P
Molecular Weight636.44 g/mol
Exact Mass636.12
IUPAC Name[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILES[N-]=[N+]=NC12C(O)C1O[C@@H](n1cnc3c(=O)[nH]c(N)nc31)C2OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H21N12O11P/c21-19-27-14-7(16(37)28-19)26-4-32(14)18-12(20(29-30-22)10(35)11(20)42-18)43-44(38,39)40-1-5-8(33)9(34)17(41-5)31-3-25-6-13(31)23-2-24-15(6)36/h2-5,8-12,17-18,33-35H,1H2,(H,38,39)(H,23,24,36)(H3,21,27,28,37)/t5-,8-,9-,10?,11?,12?,17-,18-,20?/m1/s1
InChIKeyBONNIAYNFCIULX-LHWSDQDFSA-N
XLogP-2.72
TPSA336.83 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.44
LogP ≤ 5-2.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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'}

Analyze [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(1R,3R,4R,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-8-hydroxy-2,6-dioxatricyclo[3.2.1.01,5]octan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 137123249
[[(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
[[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,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphonamidic acid
CID 135479029
[[(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
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 136596521
CID 135887834
CID 135887834
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 137123391) is [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is [N-]=[N+]=NC12C(O)C1O[C@@H](n1cnc3c(=O)[nH]c(N)nc31)C2OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is BONNIAYNFCIULX-LHWSDQDFSA-N. The full InChI is InChI=1S/C20H21N12O11P/c21-19-27-14-7(16(37)28-19)26-4-32(14)18-12(20(29-30-22)10(35)11(20)42-18)43-44(38,39)40-1-5-8(33)9(34)17(41-5)31-3-25-6-13(31)23-2-24-15(6)36/h2-5,8-12,17-18,33-35H,1H2,(H,38,39)(H,23,24,36)(H3,21,27,28,37)/t5-,8-,9-,10?,11?,12?,17-,18-,20?/m1/s1.
What are the key properties of [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 636.44 g/mol, XLogP of -2.72, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 137123391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).