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

C25H32N7O5P — CID 514355

IUPACmethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C25H32N7O5P/c1-25(2,23(33)35-3)31-38(34,37-19-7-5-4-6-8-19)36-14-16-9-12-18(13-16)32-15-27-20-21(28-17-10-11-17)29-24(26)30-22(20)32/h4-9,12,15-18H,10-11,13-14H2,1-3H3,(H,31,34)(H3,26,28,29,30)/t16-,18+,38?/m1/s1
InChIKeyYMALEKBIOOKILD-WWQBIUEUSA-N
MW541.55 g/mol
LogP3.84
Rot. Bonds11

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

methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 514355) has the molecular formula C25H32N7O5P and a molecular weight of 541.55 g/mol. Its IUPAC name is methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID514355
Molecular FormulaC25H32N7O5P
Molecular Weight541.55 g/mol
Exact Mass541.22
IUPAC Namemethyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
InChIInChI=1S/C25H32N7O5P/c1-25(2,23(33)35-3)31-38(34,37-19-7-5-4-6-8-19)36-14-16-9-12-18(13-16)32-15-27-20-21(28-17-10-11-17)29-24(26)30-22(20)32/h4-9,12,15-18H,10-11,13-14H2,1-3H3,(H,31,34)(H3,26,28,29,30)/t16-,18+,38?/m1/s1
InChIKeyYMALEKBIOOKILD-WWQBIUEUSA-N
XLogP3.84
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 53.84
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 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 514355) is methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is YMALEKBIOOKILD-WWQBIUEUSA-N. The full InChI is InChI=1S/C25H32N7O5P/c1-25(2,23(33)35-3)31-38(34,37-19-7-5-4-6-8-19)36-14-16-9-12-18(13-16)32-15-27-20-21(28-17-10-11-17)29-24(26)30-22(20)32/h4-9,12,15-18H,10-11,13-14H2,1-3H3,(H,31,34)(H3,26,28,29,30)/t16-,18+,38?/m1/s1.
What are the key properties of methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 541.55 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 514355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).