acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine

C57H59Cl2N11O10 — CID 160547772

About acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine

acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine (PubChem CID 160547772) has the molecular formula C57H59Cl2N11O10 and a molecular weight of 1129.07 g/mol. Its IUPAC name is acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine.

Molecular Properties

• Compound Name: acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine
• PubChem CID: 160547772
• Molecular Formula: C57H59Cl2N11O10
• Molecular Weight: 1129.07 g/mol
• Exact Mass: 1127.38
• IUPAC Name: acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine
• SMILES: CC#N.CC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(COC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@](C)(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Nc1nc(Cl)c2[nH]cnc2n1
• InChI: InChI=1S/C27H26ClN5O5.C23H26O5.C5H4ClN5.C2H3N/c1-3-18-20(38-24(35)17-12-8-5-9-13-17)27(2,14-36-23(34)16-10-6-4-7-11-16)25(37-18)33-15-30-19-21(28)31-26(29)32-22(19)33;1-4-19-16(2)23(3,15-26-20(24)17-11-7-5-8-12-17)22(27-19)28-21(25)18-13-9-6-10-14-18;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-3/h4-13,15,18,20,25H,3,14H2,1-2H3,(H2,29,31,32);5-14,16,19,22H,4,15H2,1-3H3;1H,(H3,7,8,9,10,11);1H3/t18-,20?,25-,27+;16-,19-,22?,23-;;/m11../s1
• InChIKey: QXQRDLWXSJYXRL-ISODFIKTSA-N
• XLogP: 10.05
• TPSA: 297.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.07
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine?

The IUPAC name of acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine (CID 160547772) is acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine.

What is the SMILES notation for acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine?

The canonical SMILES for acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine is CC#N.CC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(COC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@@](C)(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Nc1nc(Cl)c2[nH]cnc2n1.

What is the InChIKey of acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine?

The InChIKey is QXQRDLWXSJYXRL-ISODFIKTSA-N. The full InChI is InChI=1S/C27H26ClN5O5.C23H26O5.C5H4ClN5.C2H3N/c1-3-18-20(38-24(35)17-12-8-5-9-13-17)27(2,14-36-23(34)16-10-6-4-7-11-16)25(37-18)33-15-30-19-21(28)31-26(29)32-22(19)33;1-4-19-16(2)23(3,15-26-20(24)17-11-7-5-8-12-17)22(27-19)28-21(25)18-13-9-6-10-14-18;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-3/h4-13,15,18,20,25H,3,14H2,1-2H3,(H2,29,31,32);5-14,16,19,22H,4,15H2,1-3H3;1H,(H3,7,8,9,10,11);1H3/t18-,20?,25-,27+;16-,19-,22?,23-;;/m11../s1.

What are the key properties of acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine?

acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine has a molecular weight of 1129.07 g/mol, XLogP of 10.05, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine is sourced from PubChem (CID 160547772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).