1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea

C31H38N12O6 — CID 91347199

IUPAC1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea
SMILESCn1cnc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C31H38N12O6/c1-40-13-22(33-15-40)37-30(48)36-18-7-8-41(12-18)29-38-27(35-19(14-44)9-17-5-3-2-4-6-17)24-28(39-29)42(16-34-24)20-10-21(26(47)25(20)46)43-23(45)11-32-31(43)49/h2-6,11,13,15-16,18-21,25-26,44-47H,7-10,12,14H2,1H3,(H,32,49)(H,35,38,39)(H2,36,37,48)/t18-,19+,20-,21+,25+,26-/m1/s1
InChIKeyLZLCXSNIVFRDEV-OQEFBVQPSA-N
MW674.72 g/mol
LogP0.08
Rot. Bonds10

About 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea

1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea (PubChem CID 91347199) has the molecular formula C31H38N12O6 and a molecular weight of 674.72 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea
PubChem CID91347199
Molecular FormulaC31H38N12O6
Molecular Weight674.72 g/mol
Exact Mass674.30
IUPAC Name1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea
SMILESCn1cnc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C31H38N12O6/c1-40-13-22(33-15-40)37-30(48)36-18-7-8-41(12-18)29-38-27(35-19(14-44)9-17-5-3-2-4-6-17)24-28(39-29)42(16-34-24)20-10-21(26(47)25(20)46)43-23(45)11-32-31(43)49/h2-6,11,13,15-16,18-21,25-26,44-47H,7-10,12,14H2,1H3,(H,32,49)(H,35,38,39)(H2,36,37,48)/t18-,19+,20-,21+,25+,26-/m1/s1
InChIKeyLZLCXSNIVFRDEV-OQEFBVQPSA-N
XLogP0.08
TPSA236.53 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 50.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea?
The IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea (CID 91347199) is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea.
What is the SMILES notation for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea?
The canonical SMILES for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea is Cn1cnc(NC(=O)N[C@@H]2CCN(c3nc(N[C@H](CO)Cc4ccccc4)c4ncn([C@@H]5C[C@H](n6c(O)c[nH]c6=O)[C@@H](O)[C@H]5O)c4n3)C2)c1.
What is the InChIKey of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea?
The InChIKey is LZLCXSNIVFRDEV-OQEFBVQPSA-N. The full InChI is InChI=1S/C31H38N12O6/c1-40-13-22(33-15-40)37-30(48)36-18-7-8-41(12-18)29-38-27(35-19(14-44)9-17-5-3-2-4-6-17)24-28(39-29)42(16-34-24)20-10-21(26(47)25(20)46)43-23(45)11-32-31(43)49/h2-6,11,13,15-16,18-21,25-26,44-47H,7-10,12,14H2,1H3,(H,32,49)(H,35,38,39)(H2,36,37,48)/t18-,19+,20-,21+,25+,26-/m1/s1.
What are the key properties of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea?
1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea has a molecular weight of 674.72 g/mol, XLogP of 0.08, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(1-methylimidazol-4-yl)urea is sourced from PubChem (CID 91347199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).