1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

C78H107N19O15S2 — CID 159543098

About 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 159543098) has the molecular formula C78H107N19O15S2 and a molecular weight of 1614.97 g/mol. Its IUPAC name is 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 159543098
• Molecular Formula: C78H107N19O15S2
• Molecular Weight: 1614.97 g/mol
• Exact Mass: 1613.76
• IUPAC Name: 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)CC1(CNC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C28H39N7O4.C25H34N6O6S.C25H34N6O5S/c1-27(2,3)17-5-7-18(8-6-17)33-26(38)31-14-28(10-11-28)15-34(4)13-20-22(36)23(37)25(39-20)35-16-32-21-19(29)9-12-30-24(21)35;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-38(35,36)13-18-20(32)21(33)23(37-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-37(35)13-18-20(32)21(33)23(36-18)31-14-29-19-17(26)9-11-27-22(19)31/h5-9,12,16,20,22-23,25,36-37H,10-11,13-15H2,1-4H3,(H2,29,30)(H2,31,33,38);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34)/t20-,22-,23-,25-;18-,20-,21-,23-;18-,20-,21-,23-,37?/m111/s1
• InChIKey: MELQXDWJLVKIJZ-JVWOFMGUSA-N
• XLogP: 5.91
• TPSA: 497.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.97
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (CID 159543098) is 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)cc1.CN(C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O)CC1(CNC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.

What is the InChIKey of 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is MELQXDWJLVKIJZ-JVWOFMGUSA-N. The full InChI is InChI=1S/C28H39N7O4.C25H34N6O6S.C25H34N6O5S/c1-27(2,3)17-5-7-18(8-6-17)33-26(38)31-14-28(10-11-28)15-34(4)13-20-22(36)23(37)25(39-20)35-16-32-21-19(29)9-12-30-24(21)35;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-38(35,36)13-18-20(32)21(33)23(37-18)31-14-29-19-17(26)9-11-27-22(19)31;1-25(2,3)15-5-7-16(8-6-15)30-24(34)28-10-4-12-37(35)13-18-20(32)21(33)23(36-18)31-14-29-19-17(26)9-11-27-22(19)31/h5-9,12,16,20,22-23,25,36-37H,10-11,13-15H2,1-4H3,(H2,29,30)(H2,31,33,38);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34);5-9,11,14,18,20-21,23,32-33H,4,10,12-13H2,1-3H3,(H2,26,27)(H2,28,30,34)/t20-,22-,23-,25-;18-,20-,21-,23-;18-,20-,21-,23-,37?/m111/s1.

What are the key properties of 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 1614.97 g/mol, XLogP of 5.91, 24 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]cyclopropyl]methyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2S,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 159543098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).