1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

C34H41N11O6 — CID 67544239

IUPAC1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)NC1CCN(c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C34H41N11O6/c46-17-23(11-20-5-2-1-3-6-20)38-31-28-32(44(19-36-28)26-13-27(30(50)29(26)49)45-37-15-24(18-47)42-45)41-33(40-31)43-10-9-22(16-43)39-34(51)35-14-21-7-4-8-25(48)12-21/h1-8,12,15,19,22-23,26-27,29-30,46-50H,9-11,13-14,16-18H2,(H2,35,39,51)(H,38,40,41)/t22?,23-,26+,27-,29-,30+/m0/s1
InChIKeyIEAXJDFEJYFMKY-SQNAJMKGSA-N
MW699.77 g/mol
LogP0.62
Rot. Bonds12

About 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 67544239) has the molecular formula C34H41N11O6 and a molecular weight of 699.77 g/mol. Its IUPAC name is 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
PubChem CID67544239
Molecular FormulaC34H41N11O6
Molecular Weight699.77 g/mol
Exact Mass699.32
IUPAC Name1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
SMILESO=C(NCc1cccc(O)c1)NC1CCN(c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1
InChIInChI=1S/C34H41N11O6/c46-17-23(11-20-5-2-1-3-6-20)38-31-28-32(44(19-36-28)26-13-27(30(50)29(26)49)45-37-15-24(18-47)42-45)41-33(40-31)43-10-9-22(16-43)39-34(51)35-14-21-7-4-8-25(48)12-21/h1-8,12,15,19,22-23,26-27,29-30,46-50H,9-11,13-14,16-18H2,(H2,35,39,51)(H,38,40,41)/t22?,23-,26+,27-,29-,30+/m0/s1
InChIKeyIEAXJDFEJYFMKY-SQNAJMKGSA-N
XLogP0.62
TPSA231.86 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.77
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 67544239) is 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is O=C(NCc1cccc(O)c1)NC1CCN(c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](n5ncc(CO)n5)[C@@H](O)[C@H]4O)c3n2)C1.
What is the InChIKey of 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
The InChIKey is IEAXJDFEJYFMKY-SQNAJMKGSA-N. The full InChI is InChI=1S/C34H41N11O6/c46-17-23(11-20-5-2-1-3-6-20)38-31-28-32(44(19-36-28)26-13-27(30(50)29(26)49)45-37-15-24(18-47)42-45)41-33(40-31)43-10-9-22(16-43)39-34(51)35-14-21-7-4-8-25(48)12-21/h1-8,12,15,19,22-23,26-27,29-30,46-50H,9-11,13-14,16-18H2,(H2,35,39,51)(H,38,40,41)/t22?,23-,26+,27-,29-,30+/m0/s1.
What are the key properties of 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea has a molecular weight of 699.77 g/mol, XLogP of 0.62, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 67544239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).