[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate

C10H16N5O5P — CID 14541169

IUPAC[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNc1ncc2ncn(CCC(CO)COP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O5P/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-20-21(17,18)19/h3,6-7,16H,1-2,4-5H2,(H2,11,12,14)(H2,17,18,19)
InChIKeyXNTUFRBHKUXOBA-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.48
Rot. Bonds7

About [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate

[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 14541169) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID14541169
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNc1ncc2ncn(CCC(CO)COP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O5P/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-20-21(17,18)19/h3,6-7,16H,1-2,4-5H2,(H2,11,12,14)(H2,17,18,19)
InChIKeyXNTUFRBHKUXOBA-UHFFFAOYSA-N
XLogP-0.48
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate 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

Famciclovir
CID 3324
6-Deoxypenciclovir
CID 128517
Besifovir
CID 5270766
Desacetyl Famciclovir
CID 10039252
Detiviciclovir
CID 3025970
4-(2-Aminopurin-9-yl)-2-(propanoyloxymethyl)butyl propanoate
CID 480269
4Pgg7G4ezt
CID 9955181
9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine
CID 10956797
2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine
CID 13883192
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
Phosphoric acid mono-[4-(6-methylamino-purin-9-yl)-2-phosphonooxymethyl-butyl] ester
CID 10319421
9-[2-(2-Hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]purin-2-amine
CID 14541170

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 14541169) is [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate is Nc1ncc2ncn(CCC(CO)COP(=O)(O)O)c2n1.
What is the InChIKey of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is XNTUFRBHKUXOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5P/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-20-21(17,18)19/h3,6-7,16H,1-2,4-5H2,(H2,11,12,14)(H2,17,18,19).
What are the key properties of [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 317.24 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 14541169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).