N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide

C16H27N6O6P — CID 135529962

IUPACN-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide
SMILESCCOP(=O)(CCCCCOCn1nc2nc(NC(C)=O)[nH]c(=O)c2n1)OCC
InChIInChI=1S/C16H27N6O6P/c1-4-27-29(25,28-5-2)10-8-6-7-9-26-11-22-20-13-14(21-22)18-16(17-12(3)23)19-15(13)24/h4-11H2,1-3H3,(H2,17,18,19,21,23,24)
InChIKeyHJHLOVJGZBZPDT-UHFFFAOYSA-N
MW430.40 g/mol
LogP1.88
Rot. Bonds13

About N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide

N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide (PubChem CID 135529962) has the molecular formula C16H27N6O6P and a molecular weight of 430.40 g/mol. Its IUPAC name is N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide
PubChem CID135529962
Molecular FormulaC16H27N6O6P
Molecular Weight430.40 g/mol
Exact Mass430.17
IUPAC NameN-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide
SMILESCCOP(=O)(CCCCCOCn1nc2nc(NC(C)=O)[nH]c(=O)c2n1)OCC
InChIInChI=1S/C16H27N6O6P/c1-4-27-29(25,28-5-2)10-8-6-7-9-26-11-22-20-13-14(21-22)18-16(17-12(3)23)19-15(13)24/h4-11H2,1-3H3,(H2,17,18,19,21,23,24)
InChIKeyHJHLOVJGZBZPDT-UHFFFAOYSA-N
XLogP1.88
TPSA150.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide (CID 135529962) is N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide is CCOP(=O)(CCCCCOCn1nc2nc(NC(C)=O)[nH]c(=O)c2n1)OCC.
What is the InChIKey of N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide?
The InChIKey is HJHLOVJGZBZPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N6O6P/c1-4-27-29(25,28-5-2)10-8-6-7-9-26-11-22-20-13-14(21-22)18-16(17-12(3)23)19-15(13)24/h4-11H2,1-3H3,(H2,17,18,19,21,23,24).
What are the key properties of N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide?
N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide has a molecular weight of 430.40 g/mol, XLogP of 1.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-diethoxyphosphorylpentoxymethyl)-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 135529962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).