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

C16H23N5O5S — CID 46876659

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

methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (PubChem CID 46876659) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• PubChem CID: 46876659
• Molecular Formula: C16H23N5O5S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.14
• IUPAC Name: methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
• SMILES: COC(=O)C(N)CCSC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H23N5O5S/c1-25-16(24)9(17)3-5-27-6-10-11(22)12(23)15(26-10)21-4-2-8-13(18)19-7-20-14(8)21/h2,4,7,9-12,15,22-23H,3,5-6,17H2,1H3,(H2,18,19,20)/t9?,10-,11-,12-,15?/m1/s1
• InChIKey: YCOVPXDZYIFYBB-BRRYPZQOSA-N
• XLogP: -0.74
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	-0.74
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 methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

The IUPAC name of methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate (CID 46876659) is methyl 2-amino-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 methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate?

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

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

The InChIKey is YCOVPXDZYIFYBB-BRRYPZQOSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-25-16(24)9(17)3-5-27-6-10-11(22)12(23)15(26-10)21-4-2-8-13(18)19-7-20-14(8)21/h2,4,7,9-12,15,22-23H,3,5-6,17H2,1H3,(H2,18,19,20)/t9?,10-,11-,12-,15?/m1/s1.

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

methyl 2-amino-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 397.46 g/mol, XLogP of -0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-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 46876659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).