[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

C64H85ClN20O19 — CID 162255000

About [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 162255000) has the molecular formula C64H85ClN20O19 and a molecular weight of 1473.96 g/mol. Its IUPAC name is [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
• PubChem CID: 162255000
• Molecular Formula: C64H85ClN20O19
• Molecular Weight: 1473.96 g/mol
• Exact Mass: 1472.60
• IUPAC Name: [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
• SMILES: C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)[nH]c(=O)c21.C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)nc(Cl)c21.C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)ncc21.C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C17H22ClN5O4.C17H23N5O5.C17H23N5O4.C13H17N5O6/c1-5-7-22-11-13(18)20-16(19)21-14(11)23(17(22)25)15-12(26-9(4)24)8(3)10(6-2)27-15;1-5-7-21-11-13(19-16(18)20-14(11)24)22(17(21)25)15-12(26-9(4)23)8(3)10(6-2)27-15;1-5-7-21-11-8-19-16(18)20-14(11)22(17(21)24)15-13(25-10(4)23)9(3)12(6-2)26-15;1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h5,8,10,12,15H,1,6-7H2,2-4H3,(H2,19,20,21);5,8,10,12,15H,1,6-7H2,2-4H3,(H3,18,19,20,24);5,8-9,12-13,15H,1,6-7H2,2-4H3,(H2,18,19,20);2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t2*8-,10-,12?,15-;9-,12-,13?,15-;5-,7-,8-,11-/m1111/s1
• InChIKey: ZYMCFJGCNUTHHT-OBHQJTQZSA-N
• XLogP: 0.92
• TPSA: 531.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.96
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The IUPAC name of [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 162255000) is [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

What is the SMILES notation for [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The canonical SMILES for [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)[nH]c(=O)c21.C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)nc(Cl)c21.C=CCn1c(=O)n([C@@H]2O[C@H](CC)[C@@H](C)C2OC(C)=O)c2nc(N)ncc21.C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

The InChIKey is ZYMCFJGCNUTHHT-OBHQJTQZSA-N. The full InChI is InChI=1S/C17H22ClN5O4.C17H23N5O5.C17H23N5O4.C13H17N5O6/c1-5-7-22-11-13(18)20-16(19)21-14(11)23(17(22)25)15-12(26-9(4)24)8(3)10(6-2)27-15;1-5-7-21-11-13(19-16(18)20-14(11)24)22(17(21)25)15-12(26-9(4)23)8(3)10(6-2)27-15;1-5-7-21-11-8-19-16(18)20-14(11)22(17(21)24)15-13(25-10(4)23)9(3)12(6-2)26-15;1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h5,8,10,12,15H,1,6-7H2,2-4H3,(H2,19,20,21);5,8,10,12,15H,1,6-7H2,2-4H3,(H3,18,19,20,24);5,8-9,12-13,15H,1,6-7H2,2-4H3,(H2,18,19,20);2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t2*8-,10-,12?,15-;9-,12-,13?,15-;5-,7-,8-,11-/m1111/s1.

What are the key properties of [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?

[(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 1473.96 g/mol, XLogP of 0.92, 19 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-2-(2-amino-6-chloro-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-1H-purine-6,8-dione;[(2R,4R,5R)-2-(2-amino-6,8-dioxo-7-prop-2-enyl-1H-purin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(2-amino-8-oxo-7-prop-2-enylpurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 162255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).