2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol

C11H14N5O4P — CID 175453370

IUPAC2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2C1OC(COCP=O)CC1O
InChIInChI=1S/C11H14N5O4P/c12-9-8-10(14-3-13-9)16(4-15-8)11-7(17)1-6(20-11)2-19-5-21-18/h3-4,6-7,11,17H,1-2,5H2,(H2,12,13,14)
InChIKeyVEORAPSFONSBDB-UHFFFAOYSA-N
MW311.24 g/mol
LogP0.32
Rot. Bonds5

About 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol

2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol (PubChem CID 175453370) has the molecular formula C11H14N5O4P and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
PubChem CID175453370
Molecular FormulaC11H14N5O4P
Molecular Weight311.24 g/mol
Exact Mass311.08
IUPAC Name2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2C1OC(COCP=O)CC1O
InChIInChI=1S/C11H14N5O4P/c12-9-8-10(14-3-13-9)16(4-15-8)11-7(17)1-6(20-11)2-19-5-21-18/h3-4,6-7,11,17H,1-2,5H2,(H2,12,13,14)
InChIKeyVEORAPSFONSBDB-UHFFFAOYSA-N
XLogP0.32
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 144900448
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
9-[3-hydroperoxy-5-(hydroperoxymethyl)oxolan-2-yl]purin-6-amine
CID 88990119

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol (CID 175453370) is 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2C1OC(COCP=O)CC1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol?
The InChIKey is VEORAPSFONSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O4P/c12-9-8-10(14-3-13-9)16(4-15-8)11-7(17)1-6(20-11)2-19-5-21-18/h3-4,6-7,11,17H,1-2,5H2,(H2,12,13,14).
What are the key properties of 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol?
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol has a molecular weight of 311.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol is sourced from PubChem (CID 175453370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).