[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite

C13H20N5O5P — CID 144900448

IUPAC[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
SMILESCC(C)OP(O)OCC1CC(O)C(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H20N5O5P/c1-7(2)23-24(20)21-4-8-3-9(19)13(22-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyBUKRVKXRSRHGTC-UHFFFAOYSA-N
MW357.31 g/mol
LogP0.72
Rot. Bonds6

About [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite

[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite (PubChem CID 144900448) has the molecular formula C13H20N5O5P and a molecular weight of 357.31 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
PubChem CID144900448
Molecular FormulaC13H20N5O5P
Molecular Weight357.31 g/mol
Exact Mass357.12
IUPAC Name[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
SMILESCC(C)OP(O)OCC1CC(O)C(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H20N5O5P/c1-7(2)23-24(20)21-4-8-3-9(19)13(22-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyBUKRVKXRSRHGTC-UHFFFAOYSA-N
XLogP0.72
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
bis[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
CID 171428862
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The IUPAC name of [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite (CID 144900448) is [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The canonical SMILES for [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite is CC(C)OP(O)OCC1CC(O)C(n2cnc3c(N)ncnc32)O1.
What is the InChIKey of [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The InChIKey is BUKRVKXRSRHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O5P/c1-7(2)23-24(20)21-4-8-3-9(19)13(22-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite has a molecular weight of 357.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite is sourced from PubChem (CID 144900448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).