[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate

C20H25N5O9S — CID 10601808

About [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate

[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate (PubChem CID 10601808) has the molecular formula C20H25N5O9S and a molecular weight of 511.51 g/mol. Its IUPAC name is [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
• PubChem CID: 10601808
• Molecular Formula: C20H25N5O9S
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.14
• IUPAC Name: [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(SCOC(=O)[C@H](C)N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H25N5O9S/c1-9(21)20(29)31-8-35-18-14-17(22-6-23-18)25(7-24-14)19-16(33-12(4)28)15(32-11(3)27)13(34-19)5-30-10(2)26/h6-7,9,13,15-16,19H,5,8,21H2,1-4H3/t9-,13+,15+,16+,19+/m0/s1
• InChIKey: TZOOPWJYEDMJII-CNVJSINISA-N
• XLogP: 0.09
• TPSA: 184.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate?

The IUPAC name of [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate (CID 10601808) is [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate.

What is the SMILES notation for [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate?

The canonical SMILES for [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(SCOC(=O)[C@H](C)N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate?

The InChIKey is TZOOPWJYEDMJII-CNVJSINISA-N. The full InChI is InChI=1S/C20H25N5O9S/c1-9(21)20(29)31-8-35-18-14-17(22-6-23-18)25(7-24-14)19-16(33-12(4)28)15(32-11(3)27)13(34-19)5-30-10(2)26/h6-7,9,13,15-16,19H,5,8,21H2,1-4H3/t9-,13+,15+,16+,19+/m0/s1.

What are the key properties of [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate?

[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate has a molecular weight of 511.51 g/mol, XLogP of 0.09, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 10601808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).