propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate

C20H29N5O6S — CID 46876489

About propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate

propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (PubChem CID 46876489) has the molecular formula C20H29N5O6S and a molecular weight of 467.55 g/mol. Its IUPAC name is propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

• Compound Name: propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• PubChem CID: 46876489
• Molecular Formula: C20H29N5O6S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.18
• IUPAC Name: propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• SMILES: CCCOC(=O)C(CCSC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(C)=O
• InChI: InChI=1S/C20H29N5O6S/c1-3-7-30-20(29)13(24-11(2)26)5-8-32-9-14-15(27)16(28)19(31-14)25-6-4-12-17(21)22-10-23-18(12)25/h4,6,10,13-16,19,27-28H,3,5,7-9H2,1-2H3,(H,24,26)(H2,21,22,23)/t13?,14-,15-,16-,19?/m1/s1
• InChIKey: IQZUWHPFZWCSLO-HQWNSDKXSA-N
• XLogP: 0.21
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

The IUPAC name of propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (CID 46876489) is propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate.

What is the SMILES notation for propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

The canonical SMILES for propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate is CCCOC(=O)C(CCSC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(C)=O.

What is the InChIKey of propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

The InChIKey is IQZUWHPFZWCSLO-HQWNSDKXSA-N. The full InChI is InChI=1S/C20H29N5O6S/c1-3-7-30-20(29)13(24-11(2)26)5-8-32-9-14-15(27)16(28)19(31-14)25-6-4-12-17(21)22-10-23-18(12)25/h4,6,10,13-16,19,27-28H,3,5,7-9H2,1-2H3,(H,24,26)(H2,21,22,23)/t13?,14-,15-,16-,19?/m1/s1.

What are the key properties of propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate has a molecular weight of 467.55 g/mol, XLogP of 0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-acetamido-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate is sourced from PubChem (CID 46876489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).