9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

C26H33N6O4P — CID 135174059

IUPAC9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1COCCN(C)P(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C26H33N6O4P/c1-20-9-7-8-10-22(20)16-34-14-13-31(3)37(33,36-23-11-5-4-6-12-23)19-35-21(2)15-32-18-30-24-25(27)28-17-29-26(24)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H2,27,28,29)/t21-,37?/m1/s1
InChIKeyJTVREOYAGCJEIG-XFAQZLOPSA-N
MW524.56 g/mol
LogP4.50
Rot. Bonds13

About 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 135174059) has the molecular formula C26H33N6O4P and a molecular weight of 524.56 g/mol. Its IUPAC name is 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
PubChem CID135174059
Molecular FormulaC26H33N6O4P
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
SMILESCc1ccccc1COCCN(C)P(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIInChI=1S/C26H33N6O4P/c1-20-9-7-8-10-22(20)16-34-14-13-31(3)37(33,36-23-11-5-4-6-12-23)19-35-21(2)15-32-18-30-24-25(27)28-17-29-26(24)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H2,27,28,29)/t21-,37?/m1/s1
InChIKeyJTVREOYAGCJEIG-XFAQZLOPSA-N
XLogP4.50
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R)-2-[[[2,2-dimethyl-3-[(2-methylphenyl)methoxy]propyl]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine
CID 158925371
[(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
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553
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
[(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
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
propan-2-yl (2R)-2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 129407224
3-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]butyl acetate
CID 142622660
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine (CID 135174059) is 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is Cc1ccccc1COCCN(C)P(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1.
What is the InChIKey of 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is JTVREOYAGCJEIG-XFAQZLOPSA-N. The full InChI is InChI=1S/C26H33N6O4P/c1-20-9-7-8-10-22(20)16-34-14-13-31(3)37(33,36-23-11-5-4-6-12-23)19-35-21(2)15-32-18-30-24-25(27)28-17-29-26(24)32/h4-12,17-18,21H,13-16,19H2,1-3H3,(H2,27,28,29)/t21-,37?/m1/s1.
What are the key properties of 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 524.56 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[[methyl-[2-[(2-methylphenyl)methoxy]ethyl]amino]-phenoxyphosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 135174059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).