9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine

C13H20N5O3P — CID 15450660

IUPAC9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H20N5O3P/c1-3-20-22(19,21-4-2)10-5-9(10)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-10H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyCJCVLHAVWCWPLK-ZJUUUORDSA-N
MW325.31 g/mol
LogP2.06
Rot. Bonds7

About 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine

9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine (PubChem CID 15450660) has the molecular formula C13H20N5O3P and a molecular weight of 325.31 g/mol. Its IUPAC name is 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
PubChem CID15450660
Molecular FormulaC13H20N5O3P
Molecular Weight325.31 g/mol
Exact Mass325.13
IUPAC Name9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
SMILESCCOP(=O)(OCC)[C@H]1C[C@@H]1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C13H20N5O3P/c1-3-20-22(19,21-4-2)10-5-9(10)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-10H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1
InChIKeyCJCVLHAVWCWPLK-ZJUUUORDSA-N
XLogP2.06
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-nonylpurin-6-amine
CID 3816519
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
9-[(4-ethylmorpholin-2-yl)methyl]purin-6-amine
CID 79182824
[[(2S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-methylpyrrolidin-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166711719
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966

Frequently Asked Questions

What is the IUPAC name of 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine?
The IUPAC name of 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine (CID 15450660) is 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine is CCOP(=O)(OCC)[C@H]1C[C@@H]1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine?
The InChIKey is CJCVLHAVWCWPLK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20N5O3P/c1-3-20-22(19,21-4-2)10-5-9(10)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-10H,3-6H2,1-2H3,(H2,14,15,16)/t9-,10+/m1/s1.
What are the key properties of 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine?
9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine has a molecular weight of 325.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine is sourced from PubChem (CID 15450660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).