1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane

C80H115N19O15S2 — CID 159896578

About 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane (PubChem CID 159896578) has the molecular formula C80H115N19O15S2 and a molecular weight of 1647.05 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane.

Molecular Properties

• Compound Name: 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane
• PubChem CID: 159896578
• Molecular Formula: C80H115N19O15S2
• Molecular Weight: 1647.05 g/mol
• Exact Mass: 1645.83
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane
• SMILES: C.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.CCC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H43N7O4.C25H34N6O6S.C25H34N6O5S.CH4/c1-6-18(2)35(15-7-13-32-28(39)34-20-10-8-19(9-11-20)29(3,4)5)16-22-24(37)25(38)27(40-22)36-17-33-23-21(30)12-14-31-26(23)36;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;/h8-12,14,17-18,22,24-25,27,37-38H,6-7,13,15-16H2,1-5H3,(H2,30,31)(H2,32,34,39);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);1H4/t18?,22-,24-,25-,27-;18-,20-,21-,23-;18-,20-,21-,23-,37?;/m111./s1
• InChIKey: NVKMGQBQGCBUII-FIJWTQCDSA-N
• XLogP: 7.33
• TPSA: 497.10 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.05
LogP ≤ 5	7.33
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-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane?

The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane (CID 159896578) is 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane.

What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane?

The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane is C.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.CCC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane?

The InChIKey is NVKMGQBQGCBUII-FIJWTQCDSA-N. The full InChI is InChI=1S/C29H43N7O4.C25H34N6O6S.C25H34N6O5S.CH4/c1-6-18(2)35(15-7-13-32-28(39)34-20-10-8-19(9-11-20)29(3,4)5)16-22-24(37)25(38)27(40-22)36-17-33-23-21(30)12-14-31-26(23)36;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;/h8-12,14,17-18,22,24-25,27,37-38H,6-7,13,15-16H2,1-5H3,(H2,30,31)(H2,32,34,39);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);1H4/t18?,22-,24-,25-,27-;18-,20-,21-,23-;18-,20-,21-,23-,37?;/m111./s1.

What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane?

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane has a molecular weight of 1647.05 g/mol, XLogP of 7.33, 26 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-butan-2-ylamino]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]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;methane is sourced from PubChem (CID 159896578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).