[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C10H14N5O7P — CID 5232275

IUPAC[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1[nH]c[n+]2C1OC(CO)C(OP(=O)([O-])O)C1O
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H4,11,12,13,18,19,20)
InChIKeyRWPBOBULEOMZCR-UHFFFAOYSA-N
MW347.22 g/mol
LogP-3.08
Rot. Bonds4

About [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 5232275) has the molecular formula C10H14N5O7P and a molecular weight of 347.22 g/mol. Its IUPAC name is [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID5232275
Molecular FormulaC10H14N5O7P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1[nH]c[n+]2C1OC(CO)C(OP(=O)([O-])O)C1O
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H4,11,12,13,18,19,20)
InChIKeyRWPBOBULEOMZCR-UHFFFAOYSA-N
XLogP-3.08
TPSA190.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate
CID 5232176
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 53432418
2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 163811250
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate
CID 101417742
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 122231973
N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-(methoxymethoxymethylamino)pentanamide
CID 163587221
N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
CID 135514149
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122231985
(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 58516694
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 5232275) is [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1[nH]c[n+]2C1OC(CO)C(OP(=O)([O-])O)C1O.
What is the InChIKey of [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is RWPBOBULEOMZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H4,11,12,13,18,19,20).
What are the key properties of [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 347.22 g/mol, XLogP of -3.08, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 5232275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).