[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate

C9H14N5O8P — CID 91654157

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C9H12N5O7P.H2O/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(20-8)21-22(17,18)19;/h1-2,4-5,8-9,15-16H,(H2,10,11,12)(H2,17,18,19);1H2/t4-,5+,8-,9-;/m1./s1
InChIKeyIXSMYCMKZVCSCD-RLYRBLFQSA-N
MW351.21 g/mol
LogP-2.73
Rot. Bonds3

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate (PubChem CID 91654157) has the molecular formula C9H14N5O8P and a molecular weight of 351.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
PubChem CID91654157
Molecular FormulaC9H14N5O8P
Molecular Weight351.21 g/mol
Exact Mass351.06
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C9H12N5O7P.H2O/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(20-8)21-22(17,18)19;/h1-2,4-5,8-9,15-16H,(H2,10,11,12)(H2,17,18,19);1H2/t4-,5+,8-,9-;/m1./s1
InChIKeyIXSMYCMKZVCSCD-RLYRBLFQSA-N
XLogP-2.73
TPSA217.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 5-2.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]phosphinic acid
CID 3615191
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985221
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
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
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
CID 131877550
CID 131877550

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate (CID 91654157) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](OP(=O)(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] dihydrogen phosphate;hydrate?
The InChIKey is IXSMYCMKZVCSCD-RLYRBLFQSA-N. The full InChI is InChI=1S/C9H12N5O7P.H2O/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(20-8)21-22(17,18)19;/h1-2,4-5,8-9,15-16H,(H2,10,11,12)(H2,17,18,19);1H2/t4-,5+,8-,9-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate has a molecular weight of 351.21 g/mol, XLogP of -2.73, 3 rotatable bonds, 5 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] dihydrogen phosphate;hydrate is sourced from PubChem (CID 91654157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).