9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine

C17H28N5O4P — CID 90874712

IUPAC9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
SMILESCC(C)OP(=O)(CO[C@]1(Cn2cnc3c(N)ncnc32)C[C@@H]1C)OC(C)C
InChIInChI=1S/C17H28N5O4P/c1-11(2)25-27(23,26-12(3)4)10-24-17(6-13(17)5)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,11-13H,6-7,10H2,1-5H3,(H2,18,19,20)/t13-,17-/m0/s1
InChIKeyQJJSGDOIDONISO-GUYCJALGSA-N
MW397.42 g/mol
LogP3.20
Rot. Bonds9

About 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine

9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine (PubChem CID 90874712) has the molecular formula C17H28N5O4P and a molecular weight of 397.42 g/mol. Its IUPAC name is 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
PubChem CID90874712
Molecular FormulaC17H28N5O4P
Molecular Weight397.42 g/mol
Exact Mass397.19
IUPAC Name9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
SMILESCC(C)OP(=O)(CO[C@]1(Cn2cnc3c(N)ncnc32)C[C@@H]1C)OC(C)C
InChIInChI=1S/C17H28N5O4P/c1-11(2)25-27(23,26-12(3)4)10-24-17(6-13(17)5)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,11-13H,6-7,10H2,1-5H3,(H2,18,19,20)/t13-,17-/m0/s1
InChIKeyQJJSGDOIDONISO-GUYCJALGSA-N
XLogP3.20
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.20
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-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
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
[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid
CID 91581427
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 10143058
(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
CID 87424362
[(1R,2R)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methanol
CID 58777439
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[1-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-2-methylcyclopropyl]oxymethylphosphonic acid
CID 135484438
9-[(1S,3R)-3-[2-di(propan-2-yloxy)phosphorylethyl]cyclopentyl]purin-6-amine
CID 10475784
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

Frequently Asked Questions

What is the IUPAC name of 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine?
The IUPAC name of 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine (CID 90874712) is 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine is CC(C)OP(=O)(CO[C@]1(Cn2cnc3c(N)ncnc32)C[C@@H]1C)OC(C)C.
What is the InChIKey of 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine?
The InChIKey is QJJSGDOIDONISO-GUYCJALGSA-N. The full InChI is InChI=1S/C17H28N5O4P/c1-11(2)25-27(23,26-12(3)4)10-24-17(6-13(17)5)7-22-9-21-14-15(18)19-8-20-16(14)22/h8-9,11-13H,6-7,10H2,1-5H3,(H2,18,19,20)/t13-,17-/m0/s1.
What are the key properties of 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine?
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine has a molecular weight of 397.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine is sourced from PubChem (CID 90874712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).