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

C24H30N7O5P — CID 514350

IUPACmethyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C24H30N7O5P/c1-15(23(32)34-2)30-37(33,36-19-6-4-3-5-7-19)35-13-16-8-11-18(12-16)31-14-26-20-21(27-17-9-10-17)28-24(25)29-22(20)31/h3-8,11,14-18H,9-10,12-13H2,1-2H3,(H,30,33)(H3,25,27,28,29)/t15-,16-,18+,37?/m1/s1
InChIKeyJPGQNHAWHNRZIL-SIJDGVHRSA-N
MW527.52 g/mol
LogP3.45
Rot. Bonds11

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

methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 514350) has the molecular formula C24H30N7O5P and a molecular weight of 527.52 g/mol. Its IUPAC name is methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID514350
Molecular FormulaC24H30N7O5P
Molecular Weight527.52 g/mol
Exact Mass527.20
IUPAC Namemethyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C24H30N7O5P/c1-15(23(32)34-2)30-37(33,36-19-6-4-3-5-7-19)35-13-16-8-11-18(12-16)31-14-26-20-21(27-17-9-10-17)28-24(25)29-22(20)31/h3-8,11,14-18H,9-10,12-13H2,1-2H3,(H,30,33)(H3,25,27,28,29)/t15-,16-,18+,37?/m1/s1
InChIKeyJPGQNHAWHNRZIL-SIJDGVHRSA-N
XLogP3.45
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 514350) is methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is JPGQNHAWHNRZIL-SIJDGVHRSA-N. The full InChI is InChI=1S/C24H30N7O5P/c1-15(23(32)34-2)30-37(33,36-19-6-4-3-5-7-19)35-13-16-8-11-18(12-16)31-14-26-20-21(27-17-9-10-17)28-24(25)29-22(20)31/h3-8,11,14-18H,9-10,12-13H2,1-2H3,(H,30,33)(H3,25,27,28,29)/t15-,16-,18+,37?/m1/s1.
What are the key properties of methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 527.52 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 514350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).