(2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol

C17H20N6O2S — CID 46190570

About (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol

(2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol (PubChem CID 46190570) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
• PubChem CID: 46190570
• Molecular Formula: C17H20N6O2S
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.14
• IUPAC Name: (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
• SMILES: Nc1cccc(SC[C@H]2N[C@@H](c3c[nH]c4c(N)ncnc34)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C17H20N6O2S/c18-8-2-1-3-9(4-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6,18H2,(H2,19,21,22)/t11-,13+,15-,16+/m1/s1
• InChIKey: OETPLIPEDBHECE-JMGFVUJMSA-N
• XLogP: 0.65
• TPSA: 146.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?

The IUPAC name of (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol (CID 46190570) is (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol.

What is the SMILES notation for (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?

The canonical SMILES for (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol is Nc1cccc(SC[C@H]2N[C@@H](c3c[nH]c4c(N)ncnc34)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?

The InChIKey is OETPLIPEDBHECE-JMGFVUJMSA-N. The full InChI is InChI=1S/C17H20N6O2S/c18-8-2-1-3-9(4-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6,18H2,(H2,19,21,22)/t11-,13+,15-,16+/m1/s1.

What are the key properties of (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?

(2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol has a molecular weight of 372.45 g/mol, XLogP of 0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S)-2-[(3-aminophenyl)sulfanylmethyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 46190570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).