[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate

C27H36N7O6P — CID 20598654

IUPAC[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate
SMILESCON(c1ccccc1)[C@@H](CC(C)C)C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1
InChIInChI=1S/C27H36N7O6P/c1-17(2)13-22(34(38-3)20-7-5-4-6-8-20)26(35)40-41(36,37)39-15-18-9-12-21(14-18)33-16-29-23-24(30-19-10-11-19)31-27(28)32-25(23)33/h4-9,12,16-19,21-22H,10-11,13-15H2,1-3H3,(H,36,37)(H3,28,30,31,32)/t18-,21+,22+/m1/s1
InChIKeyFRDQUUYKZAHSIU-COPCDDAFSA-N
MW585.60 g/mol
LogP4.24
Rot. Bonds13

About [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate

[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate (PubChem CID 20598654) has the molecular formula C27H36N7O6P and a molecular weight of 585.60 g/mol. Its IUPAC name is [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate.

Molecular Properties

Compound Name[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate
PubChem CID20598654
Molecular FormulaC27H36N7O6P
Molecular Weight585.60 g/mol
Exact Mass585.25
IUPAC Name[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate
SMILESCON(c1ccccc1)[C@@H](CC(C)C)C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1
InChIInChI=1S/C27H36N7O6P/c1-17(2)13-22(34(38-3)20-7-5-4-6-8-20)26(35)40-41(36,37)39-15-18-9-12-21(14-18)33-16-29-23-24(30-19-10-11-19)31-27(28)32-25(23)33/h4-9,12,16-19,21-22H,10-11,13-15H2,1-3H3,(H,36,37)(H3,28,30,31,32)/t18-,21+,22+/m1/s1
InChIKeyFRDQUUYKZAHSIU-COPCDDAFSA-N
XLogP4.24
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

[[(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-methylpropyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496362
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
CID 20833496
propan-2-yl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496360
dimethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]pentanedioate
CID 5496379
propyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 5496358
bis[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] dodecanedioate
CID 90667035
bis[[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl] nonanedioate
CID 102224483
[amino-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy]phosphoryl] (2R)-2-(N-methoxyanilino)-3-methylbutanoate
CID 21059642
[4-aminobutoxy(octadecyl)phosphoryl] [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 176514113
2-[(1R,4S)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]ethanesulfonic acid
CID 124647264
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550

Frequently Asked Questions

What is the IUPAC name of [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate?
The IUPAC name of [[(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) is [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate.
What is the SMILES notation for [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate?
The canonical SMILES for [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate is CON(c1ccccc1)[C@@H](CC(C)C)C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1.
What is the InChIKey of [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate?
The InChIKey is FRDQUUYKZAHSIU-COPCDDAFSA-N. The full InChI is InChI=1S/C27H36N7O6P/c1-17(2)13-22(34(38-3)20-7-5-4-6-8-20)26(35)40-41(36,37)39-15-18-9-12-21(14-18)33-16-29-23-24(30-19-10-11-19)31-27(28)32-25(23)33/h4-9,12,16-19,21-22H,10-11,13-15H2,1-3H3,(H,36,37)(H3,28,30,31,32)/t18-,21+,22+/m1/s1.
What are the key properties of [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate?
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate has a molecular weight of 585.60 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-methoxyanilino)-4-methylpentanoate is sourced from PubChem (CID 20598654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).