(3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol

C32H47N7O2S2 — CID 158498747

About (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 158498747) has the molecular formula C32H47N7O2S2 and a molecular weight of 625.91 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
• PubChem CID: 158498747
• Molecular Formula: C32H47N7O2S2
• Molecular Weight: 625.91 g/mol
• Exact Mass: 625.32
• IUPAC Name: (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
• SMILES: CCCCSC[C@H]1CN(CC2=CCc3c(N)ncnc32)CC1O.CSC[C@H]1CN(CC2=CCc3c(N)ccnc32)C[C@@H]1O
• InChI: InChI=1S/C17H26N4OS.C15H21N3OS/c1-2-3-6-23-10-13-8-21(9-15(13)22)7-12-4-5-14-16(12)19-11-20-17(14)18;1-20-9-11-7-18(8-14(11)19)6-10-2-3-12-13(16)4-5-17-15(10)12/h4,11,13,15,22H,2-3,5-10H2,1H3,(H2,18,19,20);2,4-5,11,14,19H,3,6-9H2,1H3,(H2,16,17)/t13-,15?;11-,14+/m11/s1
• InChIKey: HJPVBJGUQSSWKN-PHFCQWPCSA-N
• XLogP: 3.08
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	3.08
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 (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?

The IUPAC name of (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol (CID 158498747) is (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?

The canonical SMILES for (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol is CCCCSC[C@H]1CN(CC2=CCc3c(N)ncnc32)CC1O.CSC[C@H]1CN(CC2=CCc3c(N)ccnc32)C[C@@H]1O.

What is the InChIKey of (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?

The InChIKey is HJPVBJGUQSSWKN-PHFCQWPCSA-N. The full InChI is InChI=1S/C17H26N4OS.C15H21N3OS/c1-2-3-6-23-10-13-8-21(9-15(13)22)7-12-4-5-14-16(12)19-11-20-17(14)18;1-20-9-11-7-18(8-14(11)19)6-10-2-3-12-13(16)4-5-17-15(10)12/h4,11,13,15,22H,2-3,5-10H2,1H3,(H2,18,19,20);2,4-5,11,14,19H,3,6-9H2,1H3,(H2,16,17)/t13-,15?;11-,14+/m11/s1.

What are the key properties of (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol?

(3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 625.91 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[(4-amino-5H-cyclopenta[b]pyridin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol;(4S)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 158498747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).