[(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

C21H22N9O12P — CID 137123249

IUPAC[(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@]3(C4O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H22N9O12P/c22-19-27-13-8(15(34)28-19)26-5-30(13)17-11(21-18(35)20(21,41-17)2-38-21)42-43(36,37)39-1-6-9(31)10(32)16(40-6)29-4-25-7-12(29)23-3-24-14(7)33/h3-6,9-11,16-18,31-32,35H,1-2H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t6-,9-,10-,11+,16-,17-,18?,20-,21-/m1/s1
InChIKeyOJTGPTMLDSKASL-FCCAQISOSA-N
MW623.43 g/mol
LogP-3.63
Rot. Bonds7

About [(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

[(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 (PubChem CID 137123249) has the molecular formula C21H22N9O12P and a molecular weight of 623.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID137123249
Molecular FormulaC21H22N9O12P
Molecular Weight623.43 g/mol
Exact Mass623.11
IUPAC Name[(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
SMILESNc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@]3(C4O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H22N9O12P/c22-19-27-13-8(15(34)28-19)26-5-30(13)17-11(21-18(35)20(21,41-17)2-38-21)42-43(36,37)39-1-6-9(31)10(32)16(40-6)29-4-25-7-12(29)23-3-24-14(7)33/h3-6,9-11,16-18,31-32,35H,1-2H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t6-,9-,10-,11+,16-,17-,18?,20-,21-/m1/s1
InChIKeyOJTGPTMLDSKASL-FCCAQISOSA-N
XLogP-3.63
TPSA297.30 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.43
LogP ≤ 5-3.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[[(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
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@]3(C4O)[C@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is OJTGPTMLDSKASL-FCCAQISOSA-N. The full InChI is InChI=1S/C21H22N9O12P/c22-19-27-13-8(15(34)28-19)26-5-30(13)17-11(21-18(35)20(21,41-17)2-38-21)42-43(36,37)39-1-6-9(31)10(32)16(40-6)29-4-25-7-12(29)23-3-24-14(7)33/h3-6,9-11,16-18,31-32,35H,1-2H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t6-,9-,10-,11+,16-,17-,18?,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 623.43 g/mol, XLogP of -3.63, 7 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 137123249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).