5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid

C13H22N4O7P2 — CID 10319257

IUPAC5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid
SMILESCCOP(=O)(O)CP(=O)(O)CCCCCn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C13H22N4O7P2/c1-2-24-26(22,23)9-25(20,21)7-5-3-4-6-17-8-14-10-11(17)15-13(19)16-12(10)18/h8H,2-7,9H2,1H3,(H,20,21)(H,22,23)(H2,15,16,18,19)
InChIKeyHZVOKFNRZQABAY-UHFFFAOYSA-N
MW408.29 g/mol
LogP1.03
Rot. Bonds10

About 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid

5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid (PubChem CID 10319257) has the molecular formula C13H22N4O7P2 and a molecular weight of 408.29 g/mol. Its IUPAC name is 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid.

Molecular Properties

Compound Name5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid
PubChem CID10319257
Molecular FormulaC13H22N4O7P2
Molecular Weight408.29 g/mol
Exact Mass408.10
IUPAC Name5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid
SMILESCCOP(=O)(O)CP(=O)(O)CCCCCn1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C13H22N4O7P2/c1-2-24-26(22,23)9-25(20,21)7-5-3-4-6-17-8-14-10-11(17)15-13(19)16-12(10)18/h8H,2-7,9H2,1H3,(H,20,21)(H,22,23)(H2,15,16,18,19)
InChIKeyHZVOKFNRZQABAY-UHFFFAOYSA-N
XLogP1.03
TPSA167.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The IUPAC name of 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid (CID 10319257) is 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid.
What is the SMILES notation for 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The canonical SMILES for 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid is CCOP(=O)(O)CP(=O)(O)CCCCCn1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
The InChIKey is HZVOKFNRZQABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O7P2/c1-2-24-26(22,23)9-25(20,21)7-5-3-4-6-17-8-14-10-11(17)15-13(19)16-12(10)18/h8H,2-7,9H2,1H3,(H,20,21)(H,22,23)(H2,15,16,18,19).
What are the key properties of 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid?
5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid has a molecular weight of 408.29 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dioxo-3H-purin-9-yl)pentyl-[[ethoxy(hydroxy)phosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 10319257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).