1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea

C57H72N18O11 — CID 87464467

About 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea

1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea (PubChem CID 87464467) has the molecular formula C57H72N18O11 and a molecular weight of 1185.32 g/mol. Its IUPAC name is 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea
• PubChem CID: 87464467
• Molecular Formula: C57H72N18O11
• Molecular Weight: 1185.32 g/mol
• Exact Mass: 1184.56
• IUPAC Name: 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea
• SMILES: CCN1CC(=O)N([C@H]2C[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCN(c7nc(N[C@H](CO)Cc8ccccc8)c8ncn([C@@H]9C[C@H](N%10C(=O)CN(CC)C%10=O)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)C1=O
• InChI: InChI=1S/C57H72N18O11/c1-3-68-25-41(78)74(56(68)85)39-21-37(45(80)47(39)82)72-29-58-43-49(60-35(27-76)19-31-11-7-5-8-12-31)64-53(66-51(43)72)70-17-15-33(23-70)62-55(84)63-34-16-18-71(24-34)54-65-50(61-36(28-77)20-32-13-9-6-10-14-32)44-52(67-54)73(30-59-44)38-22-40(48(83)46(38)81)75-42(79)26-69(4-2)57(75)86/h5-14,29-30,33-40,45-48,76-77,80-83H,3-4,15-28H2,1-2H3,(H,60,64,66)(H,61,65,67)(H2,62,63,84)/t33-,34-,35+,36+,37-,38-,39+,40+,45+,46+,47-,48-/m1/s1
• InChIKey: CEJCOHNLFACMJN-FIBLTFAYSA-N
• XLogP: -0.21
• TPSA: 361.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.32
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea?

The IUPAC name of 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea (CID 87464467) is 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea.

What is the SMILES notation for 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea?

The canonical SMILES for 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea is CCN1CC(=O)N([C@H]2C[C@@H](n3cnc4c(N[C@H](CO)Cc5ccccc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCN(c7nc(N[C@H](CO)Cc8ccccc8)c8ncn([C@@H]9C[C@H](N%10C(=O)CN(CC)C%10=O)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)C1=O.

What is the InChIKey of 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea?

The InChIKey is CEJCOHNLFACMJN-FIBLTFAYSA-N. The full InChI is InChI=1S/C57H72N18O11/c1-3-68-25-41(78)74(56(68)85)39-21-37(45(80)47(39)82)72-29-58-43-49(60-35(27-76)19-31-11-7-5-8-12-31)64-53(66-51(43)72)70-17-15-33(23-70)62-55(84)63-34-16-18-71(24-34)54-65-50(61-36(28-77)20-32-13-9-6-10-14-32)44-52(67-54)73(30-59-44)38-22-40(48(83)46(38)81)75-42(79)26-69(4-2)57(75)86/h5-14,29-30,33-40,45-48,76-77,80-83H,3-4,15-28H2,1-2H3,(H,60,64,66)(H,61,65,67)(H2,62,63,84)/t33-,34-,35+,36+,37-,38-,39+,40+,45+,46+,47-,48-/m1/s1.

What are the key properties of 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea?

1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea has a molecular weight of 1185.32 g/mol, XLogP of -0.21, 20 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(3R)-1-[9-[(1R,2S,3R,4S)-4-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 87464467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).