[(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate

C26H34ClN5O10S — CID 89139026

About [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate

[(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate (PubChem CID 89139026) has the molecular formula C26H34ClN5O10S and a molecular weight of 644.10 g/mol. Its IUPAC name is [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
• PubChem CID: 89139026
• Molecular Formula: C26H34ClN5O10S
• Molecular Weight: 644.10 g/mol
• Exact Mass: 643.17
• IUPAC Name: [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate
• SMILES: CSc1nc(NC(=O)CCl)c2c(NC(=O)OC(C)(C)C)cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)C3(C)OC(C)=O)c2n1
• InChI: InChI=1S/C26H34ClN5O10S/c1-12(33)38-11-16-19(39-13(2)34)26(7,41-14(3)35)22(40-16)32-10-15(28-24(37)42-25(4,5)6)18-20(29-17(36)9-27)30-23(43-8)31-21(18)32/h10,16,19,22H,9,11H2,1-8H3,(H,28,37)(H,29,30,31,36)/t16-,19-,22?,26?/m1/s1
• InChIKey: JDBFVINSVWJTJI-IKKMKDCWSA-N
• XLogP: 3.39
• TPSA: 186.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate (CID 89139026) is [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate is CSc1nc(NC(=O)CCl)c2c(NC(=O)OC(C)(C)C)cn(C3O[C@H](COC(C)=O)[C@@H](OC(C)=O)C3(C)OC(C)=O)c2n1.

What is the InChIKey of [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?

The InChIKey is JDBFVINSVWJTJI-IKKMKDCWSA-N. The full InChI is InChI=1S/C26H34ClN5O10S/c1-12(33)38-11-16-19(39-13(2)34)26(7,41-14(3)35)22(40-16)32-10-15(28-24(37)42-25(4,5)6)18-20(29-17(36)9-27)30-23(43-8)31-21(18)32/h10,16,19,22H,9,11H2,1-8H3,(H,28,37)(H,29,30,31,36)/t16-,19-,22?,26?/m1/s1.

What are the key properties of [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate?

[(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 644.10 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3,4-diacetyloxy-5-[4-[(2-chloroacetyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 89139026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).