2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate

C19H24N4O7S — CID 45272313

About 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate

2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate (PubChem CID 45272313) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate
• PubChem CID: 45272313
• Molecular Formula: C19H24N4O7S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate
• SMILES: CC(=O)OCCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H24N4O7S/c1-10(24)27-6-7-31-8-14-15(28-11(2)25)16(29-12(3)26)19(30-14)23-5-4-13-17(20)21-9-22-18(13)23/h4-5,9,14-16,19H,6-8H2,1-3H3,(H2,20,21,22)/t14-,15-,16-,19-/m1/s1
• InChIKey: WYLVDTFPAXNYMS-YKTARERQSA-N
• XLogP: 1.07
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate?

The IUPAC name of 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate (CID 45272313) is 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate.

What is the SMILES notation for 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate?

The canonical SMILES for 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate is CC(=O)OCCSC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate?

The InChIKey is WYLVDTFPAXNYMS-YKTARERQSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-10(24)27-6-7-31-8-14-15(28-11(2)25)16(29-12(3)26)19(30-14)23-5-4-13-17(20)21-9-22-18(13)23/h4-5,9,14-16,19H,6-8H2,1-3H3,(H2,20,21,22)/t14-,15-,16-,19-/m1/s1.

What are the key properties of 2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate?

2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate has a molecular weight of 452.49 g/mol, XLogP of 1.07, 8 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)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate is sourced from PubChem (CID 45272313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).