[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid

C22H27N6O5P — CID 154193364

IUPAC[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid
SMILESCON(c1ccccc1)[C@@H](C)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2ccc3c(N)ncnc32)C1
InChIInChI=1S/C22H27N6O5P/c1-15(28(32-2)17-6-4-3-5-7-17)22(29)26-34(30,31)33-13-16-8-9-18(12-16)27-11-10-19-20(23)24-14-25-21(19)27/h3-11,14-16,18H,12-13H2,1-2H3,(H2,23,24,25)(H2,26,29,30,31)/t15-,16-,18+/m0/s1
InChIKeyJQIFMHXEZGBTEY-XYJFISCASA-N
MW486.47 g/mol
LogP2.82
Rot. Bonds9

About [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid

[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid (PubChem CID 154193364) has the molecular formula C22H27N6O5P and a molecular weight of 486.47 g/mol. Its IUPAC name is [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid.

Molecular Properties

Compound Name[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid
PubChem CID154193364
Molecular FormulaC22H27N6O5P
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Name[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid
SMILESCON(c1ccccc1)[C@@H](C)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2ccc3c(N)ncnc32)C1
InChIInChI=1S/C22H27N6O5P/c1-15(28(32-2)17-6-4-3-5-7-17)22(29)26-34(30,31)33-13-16-8-9-18(12-16)27-11-10-19-20(23)24-14-25-21(19)27/h3-11,14-16,18H,12-13H2,1-2H3,(H2,23,24,25)(H2,26,29,30,31)/t15-,16-,18+/m0/s1
InChIKeyJQIFMHXEZGBTEY-XYJFISCASA-N
XLogP2.82
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]-3-phenylpropanoyl]phosphonamidic acid
CID 140508039
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
CID 21059642
[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-3-methoxy-2-methyl-3-oxo-2-(phenylmethoxyamino)propanoyl]phosphonamidic acid
CID 140508042
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate
CID 20598654
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 513203
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2S)-2-amino-3-phenylpropanoate
CID 87923792
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate
CID 20598647
2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 174212985
[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 21059656
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 11994438
[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
CID 58944575
2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid
CID 174211705

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid?
The IUPAC name of [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid (CID 154193364) is [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid.
What is the SMILES notation for [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid?
The canonical SMILES for [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid is CON(c1ccccc1)[C@@H](C)C(=O)NP(=O)(O)OC[C@H]1C=C[C@@H](n2ccc3c(N)ncnc32)C1.
What is the InChIKey of [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid?
The InChIKey is JQIFMHXEZGBTEY-XYJFISCASA-N. The full InChI is InChI=1S/C22H27N6O5P/c1-15(28(32-2)17-6-4-3-5-7-17)22(29)26-34(30,31)33-13-16-8-9-18(12-16)27-11-10-19-20(23)24-14-25-21(19)27/h3-11,14-16,18H,12-13H2,1-2H3,(H2,23,24,25)(H2,26,29,30,31)/t15-,16-,18+/m0/s1.
What are the key properties of [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid?
[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid has a molecular weight of 486.47 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-N-[(2S)-2-(N-methoxyanilino)propanoyl]phosphonamidic acid is sourced from PubChem (CID 154193364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).