8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine

C16H28N6O4P+ — CID 163950962

IUPAC8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine
SMILESCC(C)OP(=O)(COC1(Cc2c[nH][n+]3c(N)nc(N)nc23)CC1)OC(C)C
InChIInChI=1S/C16H27N6O4P/c1-10(2)25-27(23,26-11(3)4)9-24-16(5-6-16)7-12-8-19-22-13(12)20-14(17)21-15(22)18/h8,10-11H,5-7,9H2,1-4H3,(H4,17,18,19,20,21)/p+1
InChIKeyFUXVGZZODSDDAO-UHFFFAOYSA-O
MW399.41 g/mol
LogP1.80
Rot. Bonds9

About 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine

8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine (PubChem CID 163950962) has the molecular formula C16H28N6O4P+ and a molecular weight of 399.41 g/mol. Its IUPAC name is 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine.

Molecular Properties

Compound Name8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine
PubChem CID163950962
Molecular FormulaC16H28N6O4P+
Molecular Weight399.41 g/mol
Exact Mass399.19
IUPAC Name8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine
SMILESCC(C)OP(=O)(COC1(Cc2c[nH][n+]3c(N)nc(N)nc23)CC1)OC(C)C
InChIInChI=1S/C16H27N6O4P/c1-10(2)25-27(23,26-11(3)4)9-24-16(5-6-16)7-12-8-19-22-13(12)20-14(17)21-15(22)18/h8,10-11H,5-7,9H2,1-4H3,(H4,17,18,19,20,21)/p+1
InChIKeyFUXVGZZODSDDAO-UHFFFAOYSA-O
XLogP1.80
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine?
The IUPAC name of 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine (CID 163950962) is 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine.
What is the SMILES notation for 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine?
The canonical SMILES for 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine is CC(C)OP(=O)(COC1(Cc2c[nH][n+]3c(N)nc(N)nc23)CC1)OC(C)C.
What is the InChIKey of 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine?
The InChIKey is FUXVGZZODSDDAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N6O4P/c1-10(2)25-27(23,26-11(3)4)9-24-16(5-6-16)7-12-8-19-22-13(12)20-14(17)21-15(22)18/h8,10-11H,5-7,9H2,1-4H3,(H4,17,18,19,20,21)/p+1.
What are the key properties of 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine?
8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine has a molecular weight of 399.41 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-5-ium-2,4-diamine is sourced from PubChem (CID 163950962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).