1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

C35H42N10O8 — CID 59497013

About 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea

1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (PubChem CID 59497013) has the molecular formula C35H42N10O8 and a molecular weight of 730.78 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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 Name: 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• PubChem CID: 59497013
• Molecular Formula: C35H42N10O8
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.32
• IUPAC Name: 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
• SMILES: O=C(NCc1cccc(O)c1)N[C@@H]1CCN(c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](N5C(=O)NC(CO)C5=O)[C@@H](O)[C@H]4O)c3n2)C1
• InChI: InChI=1S/C35H42N10O8/c46-16-22(11-19-5-2-1-3-6-19)38-30-27-31(44(18-37-27)25-13-26(29(50)28(25)49)45-32(51)24(17-47)40-35(45)53)42-33(41-30)43-10-9-21(15-43)39-34(52)36-14-20-7-4-8-23(48)12-20/h1-8,12,18,21-22,24-26,28-29,46-50H,9-11,13-17H2,(H,40,53)(H2,36,39,52)(H,38,41,42)/t21-,22+,24?,25-,26+,28+,29-/m1/s1
• InChIKey: SKQUYUQLFRYLDI-IWBLRZQZSA-N
• XLogP: -0.43
• TPSA: 250.56 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea (CID 59497013) is 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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)N[C@@H]1CCN(c2nc(N[C@H](CO)Cc3ccccc3)c3ncn([C@@H]4C[C@H](N5C(=O)NC(CO)C5=O)[C@@H](O)[C@H]4O)c3n2)C1.

What is the InChIKey of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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 SKQUYUQLFRYLDI-IWBLRZQZSA-N. The full InChI is InChI=1S/C35H42N10O8/c46-16-22(11-19-5-2-1-3-6-19)38-30-27-31(44(18-37-27)25-13-26(29(50)28(25)49)45-32(51)24(17-47)40-35(45)53)42-33(41-30)43-10-9-21(15-43)39-34(52)36-14-20-7-4-8-23(48)12-20/h1-8,12,18,21-22,24-26,28-29,46-50H,9-11,13-17H2,(H,40,53)(H2,36,39,52)(H,38,41,42)/t21-,22+,24?,25-,26+,28+,29-/m1/s1.

What are the key properties of 1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea?

1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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 730.78 g/mol, XLogP of -0.43, 12 rotatable bonds, 9 hydrogen bond donors, and 14 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-(hydroxymethyl)-2,5-dioxoimidazolidin-1-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 59497013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).