2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium

C11H13N5O4P+ — CID 174450491

IUPAC2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium
SMILESNc1nc2c(ncn2CC2(C=CO[P+](=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C11H12N5O4P/c12-10-14-8-7(9(17)15-10)13-6-16(8)5-11(1-2-11)3-4-20-21(18)19/h3-4,6H,1-2,5H2,(H3-,12,14,15,17,18,19)/p+1
InChIKeyVWCIERQPNKOGKT-UHFFFAOYSA-O
MW310.23 g/mol
LogP0.66
Rot. Bonds5

About 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium

2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium (PubChem CID 174450491) has the molecular formula C11H13N5O4P+ and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium
PubChem CID174450491
Molecular FormulaC11H13N5O4P+
Molecular Weight310.23 g/mol
Exact Mass310.07
IUPAC Name2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium
SMILESNc1nc2c(ncn2CC2(C=CO[P+](=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C11H12N5O4P/c12-10-14-8-7(9(17)15-10)13-6-16(8)5-11(1-2-11)3-4-20-21(18)19/h3-4,6H,1-2,5H2,(H3-,12,14,15,17,18,19)/p+1
InChIKeyVWCIERQPNKOGKT-UHFFFAOYSA-O
XLogP0.66
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
CID 135484438
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[[(1R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 163682461
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-amino-9-(3-aminoprop-2-enyl)-1H-purin-6-one
CID 173024562
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-[[2,2-difluoro-3-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
CID 135856504

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium (CID 174450491) is 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium is Nc1nc2c(ncn2CC2(C=CO[P+](=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium?
The InChIKey is VWCIERQPNKOGKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N5O4P/c12-10-14-8-7(9(17)15-10)13-6-16(8)5-11(1-2-11)3-4-20-21(18)19/h3-4,6H,1-2,5H2,(H3-,12,14,15,17,18,19)/p+1.
What are the key properties of 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium?
2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium has a molecular weight of 310.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclopropyl]ethenoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174450491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).