5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C16H27ClN5O4P — CID 142878446

IUPAC5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)OP(=O)(COC1(Cn2[nH]c3c(Cl)nc(N)nc32)CC1C)OC(C)C
InChIInChI=1S/C16H27ClN5O4P/c1-9(2)25-27(23,26-10(3)4)8-24-16(6-11(16)5)7-22-14-12(21-22)13(17)19-15(18)20-14/h9-11,21H,6-8H2,1-5H3,(H2,18,19,20)
InChIKeyIXPJCXHPYTXZPU-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.79
Rot. Bonds9

About 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 142878446) has the molecular formula C16H27ClN5O4P and a molecular weight of 419.85 g/mol. Its IUPAC name is 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound Name5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID142878446
Molecular FormulaC16H27ClN5O4P
Molecular Weight419.85 g/mol
Exact Mass419.15
IUPAC Name5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)OP(=O)(COC1(Cn2[nH]c3c(Cl)nc(N)nc32)CC1C)OC(C)C
InChIInChI=1S/C16H27ClN5O4P/c1-9(2)25-27(23,26-10(3)4)8-24-16(6-11(16)5)7-22-14-12(21-22)13(17)19-15(18)20-14/h9-11,21H,6-8H2,1-5H3,(H2,18,19,20)
InChIKeyIXPJCXHPYTXZPU-UHFFFAOYSA-N
XLogP3.79
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 142878446) is 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is CC(C)OP(=O)(COC1(Cn2[nH]c3c(Cl)nc(N)nc32)CC1C)OC(C)C.
What is the InChIKey of 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is IXPJCXHPYTXZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN5O4P/c1-9(2)25-27(23,26-10(3)4)8-24-16(6-11(16)5)7-22-14-12(21-22)13(17)19-15(18)20-14/h9-11,21H,6-8H2,1-5H3,(H2,18,19,20).
What are the key properties of 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 419.85 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[[1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]-2,4,7,8-tetrazabicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 142878446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).