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

C28H36N7O6P — CID 20598647

IUPAC[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate
SMILESC[C@@H](C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)N(OC1CCCC1)c1ccccc1
InChIInChI=1S/C28H36N7O6P/c1-18(35(21-7-3-2-4-8-21)40-23-9-5-6-10-23)27(36)41-42(37,38)39-16-19-11-14-22(15-19)34-17-30-24-25(31-20-12-13-20)32-28(29)33-26(24)34/h2-4,7-8,11,14,17-20,22-23H,5-6,9-10,12-13,15-16H2,1H3,(H,37,38)(H3,29,31,32,33)/t18-,19+,22-/m0/s1
InChIKeyBHOLYYRVIICGEL-JQVVWYNYSA-N
MW597.61 g/mol
LogP4.53
Rot. Bonds12

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

[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate (PubChem CID 20598647) has the molecular formula C28H36N7O6P and a molecular weight of 597.61 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-cyclopentyloxyanilino)propanoate.

Molecular Properties

Compound Name[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate
PubChem CID20598647
Molecular FormulaC28H36N7O6P
Molecular Weight597.61 g/mol
Exact Mass597.25
IUPAC Name[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate
SMILESC[C@@H](C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)N(OC1CCCC1)c1ccccc1
InChIInChI=1S/C28H36N7O6P/c1-18(35(21-7-3-2-4-8-21)40-23-9-5-6-10-23)27(36)41-42(37,38)39-16-19-11-14-22(15-19)34-17-30-24-25(31-20-12-13-20)32-28(29)33-26(24)34/h2-4,7-8,11,14,17-20,22-23H,5-6,9-10,12-13,15-16H2,1H3,(H,37,38)(H3,29,31,32,33)/t18-,19+,22-/m0/s1
InChIKeyBHOLYYRVIICGEL-JQVVWYNYSA-N
XLogP4.53
TPSA166.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 54.53
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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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-cyclopentyloxyanilino)propanoate?
The IUPAC name of [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate (CID 20598647) is [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate.
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-cyclopentyloxyanilino)propanoate?
The canonical SMILES for [[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate is C[C@@H](C(=O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)N(OC1CCCC1)c1ccccc1.
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-cyclopentyloxyanilino)propanoate?
The InChIKey is BHOLYYRVIICGEL-JQVVWYNYSA-N. The full InChI is InChI=1S/C28H36N7O6P/c1-18(35(21-7-3-2-4-8-21)40-23-9-5-6-10-23)27(36)41-42(37,38)39-16-19-11-14-22(15-19)34-17-30-24-25(31-20-12-13-20)32-28(29)33-26(24)34/h2-4,7-8,11,14,17-20,22-23H,5-6,9-10,12-13,15-16H2,1H3,(H,37,38)(H3,29,31,32,33)/t18-,19+,22-/m0/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-cyclopentyloxyanilino)propanoate?
[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] (2S)-2-(N-cyclopentyloxyanilino)propanoate has a molecular weight of 597.61 g/mol, XLogP of 4.53, 12 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-cyclopentyloxyanilino)propanoate is sourced from PubChem (CID 20598647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).