[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate

C11H19N5O8P2 — CID 10319421

IUPAC[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C11H19N5O8P2/c1-12-10-9-11(14-6-13-10)16(7-15-9)3-2-8(4-23-25(17,18)19)5-24-26(20,21)22/h6-8H,2-5H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)
InChIKeyAUZJPSRVAZOKSZ-UHFFFAOYSA-N
MW411.25 g/mol
LogP0.09
Rot. Bonds10

About [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate

[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate (PubChem CID 10319421) has the molecular formula C11H19N5O8P2 and a molecular weight of 411.25 g/mol. Its IUPAC name is [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate
PubChem CID10319421
Molecular FormulaC11H19N5O8P2
Molecular Weight411.25 g/mol
Exact Mass411.07
IUPAC Name[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate
SMILESCNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C11H19N5O8P2/c1-12-10-9-11(14-6-13-10)16(7-15-9)3-2-8(4-23-25(17,18)19)5-24-26(20,21)22/h6-8H,2-5H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)
InChIKeyAUZJPSRVAZOKSZ-UHFFFAOYSA-N
XLogP0.09
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate (CID 10319421) is [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate is CNc1ncnc2c1ncn2CCC(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate?
The InChIKey is AUZJPSRVAZOKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O8P2/c1-12-10-9-11(14-6-13-10)16(7-15-9)3-2-8(4-23-25(17,18)19)5-24-26(20,21)22/h6-8H,2-5H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate?
[4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate has a molecular weight of 411.25 g/mol, XLogP of 0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 10319421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).