9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine

C16H26N5O4P — CID 58777433

IUPAC9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
SMILESCC(C)OP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1)OC(C)C
InChIInChI=1S/C16H26N5O4P/c1-11(2)24-26(22,25-12(3)4)10-23-16(5-6-16)7-21-9-20-13-14(17)18-8-19-15(13)21/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyHUFJTORDOSJVSO-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.96
Rot. Bonds9

About 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine

9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine (PubChem CID 58777433) has the molecular formula C16H26N5O4P and a molecular weight of 383.39 g/mol. Its IUPAC name is 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
PubChem CID58777433
Molecular FormulaC16H26N5O4P
Molecular Weight383.39 g/mol
Exact Mass383.17
IUPAC Name9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
SMILESCC(C)OP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1)OC(C)C
InChIInChI=1S/C16H26N5O4P/c1-11(2)24-26(22,25-12(3)4)10-23-16(5-6-16)7-21-9-20-13-14(17)18-8-19-15(13)21/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyHUFJTORDOSJVSO-UHFFFAOYSA-N
XLogP2.96
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
4-[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
CID 87454751
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
1-[[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(cyclopentanecarbonyloxymethoxy)phosphoryl]oxymethyl]cyclopentane-1-carboxylic acid
CID 150044254
[[1-[(2,6-diaminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10302460
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 148548920
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
CID 87424362

Frequently Asked Questions

What is the IUPAC name of 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine?
The IUPAC name of 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine (CID 58777433) is 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine is CC(C)OP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1)OC(C)C.
What is the InChIKey of 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine?
The InChIKey is HUFJTORDOSJVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O4P/c1-11(2)24-26(22,25-12(3)4)10-23-16(5-6-16)7-21-9-20-13-14(17)18-8-19-15(13)21/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine?
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine has a molecular weight of 383.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine is sourced from PubChem (CID 58777433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).