[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C22H26N13O11P — CID 137000297

IUPAC[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](Cc3cn([C@@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O)nn3)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H26N13O11P/c23-21-27-15-9(17(39)29-21)25-4-33(15)19-13(37)11(8(46-19)3-44-47(41,42)43)35-2-6(31-32-35)1-7-12(36)14(38)20(45-7)34-5-26-10-16(34)28-22(24)30-18(10)40/h2,4-5,7-8,11-14,19-20,36-38H,1,3H2,(H2,41,42,43)(H3,23,27,29,39)(H3,24,28,30,40)/t7-,8-,11+,12+,13-,14-,19-,20-/m1/s1
InChIKeyOCKOPGXQZHJUFM-SVHUXIIHSA-N
MW679.50 g/mol
LogP-4.22
Rot. Bonds8

About [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137000297) has the molecular formula C22H26N13O11P and a molecular weight of 679.50 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137000297
Molecular FormulaC22H26N13O11P
Molecular Weight679.50 g/mol
Exact Mass679.16
IUPAC Name[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](Cc3cn([C@@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O)nn3)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C22H26N13O11P/c23-21-27-15-9(17(39)29-21)25-4-33(15)19-13(37)11(8(46-19)3-44-47(41,42)43)35-2-6(31-32-35)1-7-12(36)14(38)20(45-7)34-5-26-10-16(34)28-22(24)30-18(10)40/h2,4-5,7-8,11-14,19-20,36-38H,1,3H2,(H2,41,42,43)(H3,23,27,29,39)(H3,24,28,30,40)/t7-,8-,11+,12+,13-,14-,19-,20-/m1/s1
InChIKeyOCKOPGXQZHJUFM-SVHUXIIHSA-N
XLogP-4.22
TPSA355.80 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.50
LogP ≤ 5-4.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(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
CID 135887834
CID 135887834
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[(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
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 136734354
[[(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)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137000297) is [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](Cc3cn([C@@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O)nn3)[C@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OCKOPGXQZHJUFM-SVHUXIIHSA-N. The full InChI is InChI=1S/C22H26N13O11P/c23-21-27-15-9(17(39)29-21)25-4-33(15)19-13(37)11(8(46-19)3-44-47(41,42)43)35-2-6(31-32-35)1-7-12(36)14(38)20(45-7)34-5-26-10-16(34)28-22(24)30-18(10)40/h2,4-5,7-8,11-14,19-20,36-38H,1,3H2,(H2,41,42,43)(H3,23,27,29,39)(H3,24,28,30,40)/t7-,8-,11+,12+,13-,14-,19-,20-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 679.50 g/mol, XLogP of -4.22, 8 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[4-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-1-yl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137000297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).