9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

C28H36N5O4P — CID 158925371

IUPAC9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1COCC(C)(C)CP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C28H36N5O4P/c1-21-10-8-9-11-23(21)15-35-16-28(3,4)17-38(34,37-24-12-6-5-7-13-24)20-36-22(2)14-33-19-32-25-26(29)30-18-31-27(25)33/h5-13,18-19,22H,14-17,20H2,1-4H3,(H2,29,30,31)/t22-,38?/m1/s1
InChIKeyKCHHMKAHDYAZAF-JEDURFTISA-N
MW537.60 g/mol
LogP5.68
Rot. Bonds13

About 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 158925371) has the molecular formula C28H36N5O4P and a molecular weight of 537.60 g/mol. Its IUPAC name is 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID158925371
Molecular FormulaC28H36N5O4P
Molecular Weight537.60 g/mol
Exact Mass537.25
IUPAC Name9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1COCC(C)(C)CP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C28H36N5O4P/c1-21-10-8-9-11-23(21)15-35-16-28(3,4)17-38(34,37-24-12-6-5-7-13-24)20-36-22(2)14-33-19-32-25-26(29)30-18-31-27(25)33/h5-13,18-19,22H,14-17,20H2,1-4H3,(H2,29,30,31)/t22-,38?/m1/s1
InChIKeyKCHHMKAHDYAZAF-JEDURFTISA-N
XLogP5.68
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 135174059
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphinic acid;9-[(2R)-2-[[4-[(2,4-dimethylphenyl)methoxy]butyl-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 159911467
propan-2-yl (2S)-3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methylphenyl)methoxy]phosphoryl]-2-methylpropanoate
CID 158157218
9-[(2R)-2-[[phenoxy-[[(1R)-1-propan-2-yloxyethyl]amino]phosphoryl]methoxy]propyl]purin-6-amine
CID 141475805
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
9-[(2R)-2-[[phenoxy-[(4S,5S)-5-phenylmethoxydithian-4-yl]oxyphosphoryl]methoxy]propyl]purin-6-amine
CID 90213484
4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]oxy-2,2-dimethylbutanoic acid;(E)-but-2-enedioic acid
CID 146473292

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (CID 158925371) is 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is Cc1ccccc1COCC(C)(C)CP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is KCHHMKAHDYAZAF-JEDURFTISA-N. The full InChI is InChI=1S/C28H36N5O4P/c1-21-10-8-9-11-23(21)15-35-16-28(3,4)17-38(34,37-24-12-6-5-7-13-24)20-36-22(2)14-33-19-32-25-26(29)30-18-31-27(25)33/h5-13,18-19,22H,14-17,20H2,1-4H3,(H2,29,30,31)/t22-,38?/m1/s1.
What are the key properties of 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 537.60 g/mol, XLogP of 5.68, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 158925371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).