2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid

C19H20Cl2N4O9 — CID 124925217

About 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid

2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid (PubChem CID 124925217) has the molecular formula C19H20Cl2N4O9 and a molecular weight of 519.29 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
• PubChem CID: 124925217
• Molecular Formula: C19H20Cl2N4O9
• Molecular Weight: 519.29 g/mol
• Exact Mass: 518.06
• IUPAC Name: 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H20Cl2N4O9/c1-7(26)31-5-11-14(32-8(2)27)10(4-12(29)30)15(33-9(3)28)18(34-11)25-6-22-13-16(20)23-19(21)24-17(13)25/h6,10-11,14-15,18H,4-5H2,1-3H3,(H,29,30)/t10-,11+,14+,15-,18+/m1/s1
• InChIKey: HCKQJFWLFVOWGG-RARHYVCSSA-N
• XLogP: 1.55
• TPSA: 169.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.29
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid (CID 124925217) is 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid is CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O.

What is the InChIKey of 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid?

The InChIKey is HCKQJFWLFVOWGG-RARHYVCSSA-N. The full InChI is InChI=1S/C19H20Cl2N4O9/c1-7(26)31-5-11-14(32-8(2)27)10(4-12(29)30)15(33-9(3)28)18(34-11)25-6-22-13-16(20)23-19(21)24-17(13)25/h6,10-11,14-15,18H,4-5H2,1-3H3,(H,29,30)/t10-,11+,14+,15-,18+/m1/s1.

What are the key properties of 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid?

2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid has a molecular weight of 519.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid is sourced from PubChem (CID 124925217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).