[(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one

C50H48Cl2N18O12 — CID 158792297

About [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one

[(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one (PubChem CID 158792297) has the molecular formula C50H48Cl2N18O12 and a molecular weight of 1163.95 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one
• PubChem CID: 158792297
• Molecular Formula: C50H48Cl2N18O12
• Molecular Weight: 1163.95 g/mol
• Exact Mass: 1162.31
• IUPAC Name: [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(-n4ccc(=O)cc4)ncnc32)[C@@H](OC(C)=O)C1OC(C)=O.CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](OC(C)=O)C1OC(C)=O.Clc1ncnc2nc[nH]c12.O=c1ccn(-c2ncnc3nc[nH]c23)cc1
• InChI: InChI=1S/C20H21N5O6.C15H17ClN4O5.C10H7N5O.C5H3ClN4/c1-4-14-16(29-11(2)26)17(30-12(3)27)20(31-14)25-10-23-15-18(21-9-22-19(15)25)24-7-5-13(28)6-8-24;1-4-9-11(23-7(2)21)12(24-8(3)22)15(25-9)20-6-19-10-13(16)17-5-18-14(10)20;16-7-1-3-15(4-2-7)10-8-9(12-5-11-8)13-6-14-10;6-4-3-5(9-1-7-3)10-2-8-4/h5-10,14,16-17,20H,4H2,1-3H3;5-6,9,11-12,15H,4H2,1-3H3;1-6H,(H,11,12,13,14);1-2H,(H,7,8,9,10)/t14-,16?,17+,20-;9-,11?,12+,15-;;/m11../s1
• InChIKey: ISKVLMXZOGECOE-WQXURMFNSA-N
• XLogP: 4.31
• TPSA: 363.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.95
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one?

The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one (CID 158792297) is [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one.

What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one?

The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one is CC[C@H]1O[C@@H](n2cnc3c(-n4ccc(=O)cc4)ncnc32)[C@@H](OC(C)=O)C1OC(C)=O.CC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](OC(C)=O)C1OC(C)=O.Clc1ncnc2nc[nH]c12.O=c1ccn(-c2ncnc3nc[nH]c23)cc1.

What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one?

The InChIKey is ISKVLMXZOGECOE-WQXURMFNSA-N. The full InChI is InChI=1S/C20H21N5O6.C15H17ClN4O5.C10H7N5O.C5H3ClN4/c1-4-14-16(29-11(2)26)17(30-12(3)27)20(31-14)25-10-23-15-18(21-9-22-19(15)25)24-7-5-13(28)6-8-24;1-4-9-11(23-7(2)21)12(24-8(3)22)15(25-9)20-6-19-10-13(16)17-5-18-14(10)20;16-7-1-3-15(4-2-7)10-8-9(12-5-11-8)13-6-14-10;6-4-3-5(9-1-7-3)10-2-8-4/h5-10,14,16-17,20H,4H2,1-3H3;5-6,9,11-12,15H,4H2,1-3H3;1-6H,(H,11,12,13,14);1-2H,(H,7,8,9,10)/t14-,16?,17+,20-;9-,11?,12+,15-;;/m11../s1.

What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one?

[(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one has a molecular weight of 1163.95 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate;[(2R,4S,5R)-4-acetyloxy-2-ethyl-5-[6-(4-oxo-1-pyridinyl)purin-9-yl]oxolan-3-yl] acetate;6-chloro-7H-purine;1-(7H-purin-6-yl)pyridin-4-one is sourced from PubChem (CID 158792297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).