[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate

C10H15N5O7P+ — CID 175017666

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C10H12N5O6P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18)19;/h2-4,6-7,10,16-17H,1H2,(H2-,11,12,13,18,19);1H2/p+1/t4-,6-,7-,10-;/m1./s1
InChIKeyBLZPCHFRKUQBNW-MCDZGGTQSA-O
MW348.23 g/mol
LogP-2.13
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate (PubChem CID 175017666) has the molecular formula C10H15N5O7P+ and a molecular weight of 348.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
PubChem CID175017666
Molecular FormulaC10H15N5O7P+
Molecular Weight348.23 g/mol
Exact Mass348.07
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C10H12N5O6P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18)19;/h2-4,6-7,10,16-17H,1H2,(H2-,11,12,13,18,19);1H2/p+1/t4-,6-,7-,10-;/m1./s1
InChIKeyBLZPCHFRKUQBNW-MCDZGGTQSA-O
XLogP-2.13
TPSA197.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57355659
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate (CID 175017666) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)O)[C@@H](O)[C@H]1O.O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate?
The InChIKey is BLZPCHFRKUQBNW-MCDZGGTQSA-O. The full InChI is InChI=1S/C10H12N5O6P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18)19;/h2-4,6-7,10,16-17H,1H2,(H2-,11,12,13,18,19);1H2/p+1/t4-,6-,7-,10-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate has a molecular weight of 348.23 g/mol, XLogP of -2.13, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate is sourced from PubChem (CID 175017666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).