(1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C40H52N14O9 — CID 167541918

About (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 167541918) has the molecular formula C40H52N14O9 and a molecular weight of 872.94 g/mol. Its IUPAC name is (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

• Compound Name: (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
• PubChem CID: 167541918
• Molecular Formula: C40H52N14O9
• Molecular Weight: 872.94 g/mol
• Exact Mass: 872.40
• IUPAC Name: (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
• SMILES: CNc1nc(C)nc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO)C(O)[C@@H]1O.Cc1nc(N)c2ncn([C@@H]3[C@H]4C[C@@]4(CO)C(O)[C@@H]3O)c2n1.Nc1ccnc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO)C(O)[C@@H]1O
• InChI: InChI=1S/C14H19N5O3.C13H17N5O3.C13H16N4O3/c1-6-17-12(15-2)8-13(18-6)19(5-16-8)9-7-3-14(7,4-20)11(22)10(9)21;1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,3-19)10(21)9(8)20;14-7-1-2-15-12-8(7)16-5-17(12)9-6-3-13(6,4-18)11(20)10(9)19/h5,7,9-11,20-22H,3-4H2,1-2H3,(H,15,17,18);4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);1-2,5-6,9-11,18-20H,3-4H2,(H2,14,15)/t7-,9-,10-,11?,14+;6-,8-,9-,10?,13+;6-,9-,10-,11?,13+/m111/s1
• InChIKey: BHOKXJLOCVMUIL-OZARLMRPSA-N
• XLogP: -2.27
• TPSA: 364.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.94
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The IUPAC name of (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 167541918) is (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

What is the SMILES notation for (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The canonical SMILES for (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is CNc1nc(C)nc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO)C(O)[C@@H]1O.Cc1nc(N)c2ncn([C@@H]3[C@H]4C[C@@]4(CO)C(O)[C@@H]3O)c2n1.Nc1ccnc2c1ncn2[C@@H]1[C@H]2C[C@@]2(CO)C(O)[C@@H]1O.

What is the InChIKey of (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

The InChIKey is BHOKXJLOCVMUIL-OZARLMRPSA-N. The full InChI is InChI=1S/C14H19N5O3.C13H17N5O3.C13H16N4O3/c1-6-17-12(15-2)8-13(18-6)19(5-16-8)9-7-3-14(7,4-20)11(22)10(9)21;1-5-16-11(14)7-12(17-5)18(4-15-7)8-6-2-13(6,3-19)10(21)9(8)20;14-7-1-2-15-12-8(7)16-5-17(12)9-6-3-13(6,4-18)11(20)10(9)19/h5,7,9-11,20-22H,3-4H2,1-2H3,(H,15,17,18);4,6,8-10,19-21H,2-3H2,1H3,(H2,14,16,17);1-2,5-6,9-11,18-20H,3-4H2,(H2,14,15)/t7-,9-,10-,11?,14+;6-,8-,9-,10?,13+;6-,9-,10-,11?,13+/m111/s1.

What are the key properties of (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?

(1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 872.94 g/mol, XLogP of -2.27, 7 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,5S)-4-(7-aminoimidazo[4,5-b]pyridin-3-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-4-(6-amino-2-methylpurin-9-yl)-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol;(1R,3R,4R,5S)-1-(hydroxymethyl)-4-[2-methyl-6-(methylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 167541918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).