[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H15N6O8P — CID 136768322

IUPAC[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15N6O8P/c11-9-14-6-3(7(19)15-9)13-10(12)16(6)8-5(24-25(20,21)22)4(18)2(1-17)23-8/h2,4-5,8,17-18H,1H2,(H2,12,13)(H2,20,21,22)(H3,11,14,15,19)/t2-,4-,5-,8-/m1/s1
InChIKeyVXACYGZFEOBARD-UMMCILCDSA-N
MW378.24 g/mol
LogP-2.99
Rot. Bonds4

About [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 136768322) has the molecular formula C10H15N6O8P and a molecular weight of 378.24 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID136768322
Molecular FormulaC10H15N6O8P
Molecular Weight378.24 g/mol
Exact Mass378.07
IUPAC Name[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H15N6O8P/c11-9-14-6-3(7(19)15-9)13-10(12)16(6)8-5(24-25(20,21)22)4(18)2(1-17)23-8/h2,4-5,8,17-18H,1H2,(H2,12,13)(H2,20,21,22)(H3,11,14,15,19)/t2-,4-,5-,8-/m1/s1
InChIKeyVXACYGZFEOBARD-UMMCILCDSA-N
XLogP-2.99
TPSA232.06 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500378.24
LogP ≤ 5-2.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 170845327
CID 170845327
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
CID 135768807
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 136768322) is [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is VXACYGZFEOBARD-UMMCILCDSA-N. The full InChI is InChI=1S/C10H15N6O8P/c11-9-14-6-3(7(19)15-9)13-10(12)16(6)8-5(24-25(20,21)22)4(18)2(1-17)23-8/h2,4-5,8,17-18H,1H2,(H2,12,13)(H2,20,21,22)(H3,11,14,15,19)/t2-,4-,5-,8-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 378.24 g/mol, XLogP of -2.99, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2,8-diamino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 136768322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).