methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate

C27H36N7O5P — CID 20833496

IUPACmethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C27H36N7O5P/c1-4-17(2)22(26(35)37-3)33-40(36,39-21-8-6-5-7-9-21)38-15-18-10-13-20(14-18)34-16-29-23-24(30-19-11-12-19)31-27(28)32-25(23)34/h5-10,13,16-20,22H,4,11-12,14-15H2,1-3H3,(H,33,36)(H3,28,30,31,32)/t17?,18-,20+,22+,40?/m1/s1
InChIKeyOZBPRMLODCDIIX-GFARSSMNSA-N
MW569.60 g/mol
LogP4.48
Rot. Bonds13

About methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate

methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate (PubChem CID 20833496) has the molecular formula C27H36N7O5P and a molecular weight of 569.60 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
PubChem CID20833496
Molecular FormulaC27H36N7O5P
Molecular Weight569.60 g/mol
Exact Mass569.25
IUPAC Namemethyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate
SMILESCCC(C)[C@H](NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1)C(=O)OC
InChIInChI=1S/C27H36N7O5P/c1-4-17(2)22(26(35)37-3)33-40(36,39-21-8-6-5-7-9-21)38-15-18-10-13-20(14-18)34-16-29-23-24(30-19-11-12-19)31-27(28)32-25(23)34/h5-10,13,16-20,22H,4,11-12,14-15H2,1-3H3,(H,33,36)(H3,28,30,31,32)/t17?,18-,20+,22+,40?/m1/s1
InChIKeyOZBPRMLODCDIIX-GFARSSMNSA-N
XLogP4.48
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 54.48
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 (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate with MolForge

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Related Compounds

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
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
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-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153397037
methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135997846
methyl (2R)-2-[[[(2S,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethynyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166711688
[[(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 (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 153397061
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 175994539
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methoxy-(2-fluorophenoxy)phosphoryl]amino]propanoate
CID 156758233
methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163250485

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate?
The IUPAC name of 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) is methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate is CCC(C)[C@H](NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate?
The InChIKey is OZBPRMLODCDIIX-GFARSSMNSA-N. The full InChI is InChI=1S/C27H36N7O5P/c1-4-17(2)22(26(35)37-3)33-40(36,39-21-8-6-5-7-9-21)38-15-18-10-13-20(14-18)34-16-29-23-24(30-19-11-12-19)31-27(28)32-25(23)34/h5-10,13,16-20,22H,4,11-12,14-15H2,1-3H3,(H,33,36)(H3,28,30,31,32)/t17?,18-,20+,22+,40?/m1/s1.
What are the key properties of methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate?
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate has a molecular weight of 569.60 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-methylpentanoate is sourced from PubChem (CID 20833496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).