[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium

C11H14N8O4P+ — CID 175453397

IUPAC[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
SMILES[N-]=[N+]=NC1C(COC[PH+]=O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C11H13N8O4P/c12-9-7-10(15-2-14-9)19(3-16-7)11-8(20)6(17-18-13)5(23-11)1-22-4-24-21/h2-3,5-6,8,11,20H,1,4H2,(H2,12,14,15)/p+1
InChIKeyUFLAZWYDRHJXSI-UHFFFAOYSA-O
MW353.26 g/mol
LogP0.34
Rot. Bonds6

About [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium

[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium (PubChem CID 175453397) has the molecular formula C11H14N8O4P+ and a molecular weight of 353.26 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
PubChem CID175453397
Molecular FormulaC11H14N8O4P+
Molecular Weight353.26 g/mol
Exact Mass353.09
IUPAC Name[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
SMILES[N-]=[N+]=NC1C(COC[PH+]=O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C11H13N8O4P/c12-9-7-10(15-2-14-9)19(3-16-7)11-8(20)6(17-18-13)5(23-11)1-22-4-24-21/h2-3,5-6,8,11,20H,1,4H2,(H2,12,14,15)/p+1
InChIKeyUFLAZWYDRHJXSI-UHFFFAOYSA-O
XLogP0.34
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 131887632
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171428936
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium
CID 175453379
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 176612749
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
CID 21125637
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 91515901
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium?
The IUPAC name of [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium (CID 175453397) is [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium is [N-]=[N+]=NC1C(COC[PH+]=O)OC(n2cnc3c(N)ncnc32)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium?
The InChIKey is UFLAZWYDRHJXSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N8O4P/c12-9-7-10(15-2-14-9)19(3-16-7)11-8(20)6(17-18-13)5(23-11)1-22-4-24-21/h2-3,5-6,8,11,20H,1,4H2,(H2,12,14,15)/p+1.
What are the key properties of [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium?
[5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium has a molecular weight of 353.26 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3-azido-4-hydroxyoxolan-2-yl]methoxymethyl-oxophosphanium is sourced from PubChem (CID 175453397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).