[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate

C10H16ClN5O8P2 — CID 10432920

IUPAC[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyGMCUIIHBWNOHIM-UHFFFAOYSA-N
MW431.67 g/mol
LogP0.36
Rot. Bonds9

About [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate

[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate (PubChem CID 10432920) has the molecular formula C10H16ClN5O8P2 and a molecular weight of 431.67 g/mol. Its IUPAC name is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate
PubChem CID10432920
Molecular FormulaC10H16ClN5O8P2
Molecular Weight431.67 g/mol
Exact Mass431.02
IUPAC Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyGMCUIIHBWNOHIM-UHFFFAOYSA-N
XLogP0.36
TPSA189.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 50.36
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 [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate?
The IUPAC name of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate (CID 10432920) is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate is CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate?
The InChIKey is GMCUIIHBWNOHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate?
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate has a molecular weight of 431.67 g/mol, XLogP of 0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxypropyl] dihydrogen phosphate is sourced from PubChem (CID 10432920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).