[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H33N5O11S — CID 10746312

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

[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10746312) has the molecular formula C25H33N5O11S and a molecular weight of 611.63 g/mol. Its IUPAC name is [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 10746312
• Molecular Formula: C25H33N5O11S
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.19
• IUPAC Name: [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(SCOC(=O)CCNC(=O)OC(C)(C)C)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H33N5O11S/c1-13(31)36-9-16-19(38-14(2)32)20(39-15(3)33)23(40-16)30-11-29-18-21(30)27-10-28-22(18)42-12-37-17(34)7-8-26-24(35)41-25(4,5)6/h10-11,16,19-20,23H,7-9,12H2,1-6H3,(H,26,35)/t16-,19-,20-,23-/m1/s1
• InChIKey: BOTJNCKUSLYSKF-UGTJMOTHSA-N
• XLogP: 1.66
• TPSA: 196.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10746312) is [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

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

The canonical SMILES for [9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(SCOC(=O)CCNC(=O)OC(C)(C)C)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 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is BOTJNCKUSLYSKF-UGTJMOTHSA-N. The full InChI is InChI=1S/C25H33N5O11S/c1-13(31)36-9-16-19(38-14(2)32)20(39-15(3)33)23(40-16)30-11-29-18-21(30)27-10-28-22(18)42-12-37-17(34)7-8-26-24(35)41-25(4,5)6/h10-11,16,19-20,23H,7-9,12H2,1-6H3,(H,26,35)/t16-,19-,20-,23-/m1/s1.

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

[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 611.63 g/mol, XLogP of 1.66, 11 rotatable bonds, 1 hydrogen bond donors, and 16 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 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10746312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).