(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

C15H19N3O2S — CID 97248159

About (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol

(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 97248159) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
• PubChem CID: 97248159
• Molecular Formula: C15H19N3O2S
• Molecular Weight: 305.40 g/mol
• Exact Mass: 305.12
• IUPAC Name: (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
• SMILES: OC[C@H]1C[C@H](O)CN1c1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C15H19N3O2S/c19-7-9-5-10(20)6-18(9)14-13-11-3-1-2-4-12(11)21-15(13)17-8-16-14/h8-10,19-20H,1-7H2/t9-,10+/m1/s1
• InChIKey: FWTHTLOUCNKZPA-ZJUUUORDSA-N
• XLogP: 1.50
• TPSA: 69.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.40
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol?

The IUPAC name of (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol (CID 97248159) is (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol.

What is the SMILES notation for (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol?

The canonical SMILES for (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol is OC[C@H]1C[C@H](O)CN1c1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol?

The InChIKey is FWTHTLOUCNKZPA-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-7-9-5-10(20)6-18(9)14-13-11-3-1-2-4-12(11)21-15(13)17-8-16-14/h8-10,19-20H,1-7H2/t9-,10+/m1/s1.

What are the key properties of (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol?

(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 305.40 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 97248159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).