(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide

C38H41F2N6O5S- — CID 157124666

About (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide

(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide (PubChem CID 157124666) has the molecular formula C38H41F2N6O5S- and a molecular weight of 731.85 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide
• PubChem CID: 157124666
• Molecular Formula: C38H41F2N6O5S-
• Molecular Weight: 731.85 g/mol
• Exact Mass: 731.28
• IUPAC Name: (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide
• SMILES: Cc1ncnc2c1ccn2[C@@H]1C[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.[SH-]
• InChI: InChI=1S/C19H20FN3O3.C19H20FN3O2.H2S/c1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11;1-11-15-6-7-23(19(15)22-10-21-11)16-9-13(17(24)18(16)25)8-12-2-4-14(20)5-3-12;/h2-7,9,14-18,24-26H,8H2,1H3;2-7,10,13,16-18,24-25H,8-9H2,1H3;1H2/p-1/t14-,15-,16+,17-,18+;13-,16+,17+,18-;/m10./s1
• InChIKey: AIJHREMHRVZPEY-XVNOKGKFSA-M
• XLogP: 4.03
• TPSA: 162.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.85
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide?

The IUPAC name of (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide (CID 157124666) is (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide.

What is the SMILES notation for (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide?

The canonical SMILES for (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide is Cc1ncnc2c1ccn2[C@@H]1C[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H](O)c2ccc(F)cc2)[C@@H](O)[C@H]1O.[SH-].

What is the InChIKey of (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide?

The InChIKey is AIJHREMHRVZPEY-XVNOKGKFSA-M. The full InChI is InChI=1S/C19H20FN3O3.C19H20FN3O2.H2S/c1-10-13-6-7-23(19(13)22-9-21-10)15-8-14(17(25)18(15)26)16(24)11-2-4-12(20)5-3-11;1-11-15-6-7-23(19(15)22-10-21-11)16-9-13(17(24)18(16)25)8-12-2-4-14(20)5-3-12;/h2-7,9,14-18,24-26H,8H2,1H3;2-7,10,13,16-18,24-25H,8-9H2,1H3;1H2/p-1/t14-,15-,16+,17-,18+;13-,16+,17+,18-;/m10./s1.

What are the key properties of (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide?

(1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide has a molecular weight of 731.85 g/mol, XLogP of 4.03, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;sulfanide is sourced from PubChem (CID 157124666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).