(2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

C114H98ClN17O29 — CID 157386655

About (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate

(2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 157386655) has the molecular formula C114H98ClN17O29 and a molecular weight of 2205.58 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 157386655
• Molecular Formula: C114H98ClN17O29
• Molecular Weight: 2205.58 g/mol
• Exact Mass: 2203.64
• IUPAC Name: (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nncc21.C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]cnc21.C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nncc21.C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.O=c1[nH]cnc2nc[nH]c12
• InChI: InChI=1S/C34H28O9.C32H25ClN4O7.C32H26N4O8.C11H15N5O4.C5H4N4O/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25;1-32(44-30(40)22-15-9-4-10-16-22)26(43-29(39)21-13-7-3-8-14-21)24(18-41-28(38)20-11-5-2-6-12-20)42-31(32)37-19-34-25-23(37)17-35-36-27(25)33;1-32(44-30(40)22-15-9-4-10-16-22)25(43-29(39)21-13-7-3-8-14-21)23(17-41-28(38)20-11-5-2-6-12-20)42-31(32)36-19-35-24-26(36)33-18-34-27(24)37;1-11(19)8(18)6(3-17)20-10(11)16-4-13-7-5(16)2-14-15-9(7)12;10-5-3-4(7-1-6-3)8-2-9-5/h2-21,27-28,33H,22H2,1H3;2-17,19,24,26,31H,18H2,1H3;2-16,18-19,23,25,31H,17H2,1H3,(H,33,34,37);2,4,6,8,10,17-19H,3H2,1H3,(H2,12,15);1-2H,(H2,6,7,8,9,10)/t27-,28-,33?,34-;24-,26-,31-,32-;23-,25-,31-,32-;6-,8-,10-,11-;/m1111./s1
• InChIKey: BLNBAMNJNXCPKA-NDTJTIGCSA-N
• XLogP: 12.11
• TPSA: 611.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 27
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.58
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate (CID 157386655) is (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nncc21.C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]cnc21.C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(Cl)nncc21.C[C@]1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.O=c1[nH]cnc2nc[nH]c12.

What is the InChIKey of (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is BLNBAMNJNXCPKA-NDTJTIGCSA-N. The full InChI is InChI=1S/C34H28O9.C32H25ClN4O7.C32H26N4O8.C11H15N5O4.C5H4N4O/c1-34(43-32(38)26-20-12-5-13-21-26)28(41-30(36)24-16-8-3-9-17-24)27(22-39-29(35)23-14-6-2-7-15-23)40-33(34)42-31(37)25-18-10-4-11-19-25;1-32(44-30(40)22-15-9-4-10-16-22)26(43-29(39)21-13-7-3-8-14-21)24(18-41-28(38)20-11-5-2-6-12-20)42-31(32)37-19-34-25-23(37)17-35-36-27(25)33;1-32(44-30(40)22-15-9-4-10-16-22)25(43-29(39)21-13-7-3-8-14-21)23(17-41-28(38)20-11-5-2-6-12-20)42-31(32)36-19-35-24-26(36)33-18-34-27(24)37;1-11(19)8(18)6(3-17)20-10(11)16-4-13-7-5(16)2-14-15-9(7)12;10-5-3-4(7-1-6-3)8-2-9-5/h2-21,27-28,33H,22H2,1H3;2-17,19,24,26,31H,18H2,1H3;2-16,18-19,23,25,31H,17H2,1H3,(H,33,34,37);2,4,6,8,10,17-19H,3H2,1H3,(H2,12,15);1-2H,(H2,6,7,8,9,10)/t27-,28-,33?,34-;24-,26-,31-,32-;23-,25-,31-,32-;6-,8-,10-,11-;/m1111./s1.

What are the key properties of (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate?

(2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 2205.58 g/mol, XLogP of 12.11, 27 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-(4-aminoimidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazo[4,5-d]pyridazin-1-yl)-4-methyloxolan-2-yl]methyl benzoate;[(2R,3R,4R,5R)-3,4-dibenzoyloxy-4-methyl-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;1,7-dihydropurin-6-one;[(2R,3R,4R)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 157386655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).