(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C16H17ClN4O3S — CID 46175745

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175745) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 46175745
• Molecular Formula: C16H17ClN4O3S
• Molecular Weight: 380.86 g/mol
• Exact Mass: 380.07
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(C#Cc2cccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C16H17ClN4O3S/c17-14-10(4-3-9-2-1-5-25-9)15(21-16(18)20-14)19-11-6-8(7-22)12(23)13(11)24/h1-2,5,8,11-13,22-24H,6-7H2,(H3,18,19,20,21)/t8-,11-,12-,13+/m1/s1
• InChIKey: NPAYPQBDCIQNPL-STRQVWJDSA-N
• XLogP: 0.69
• TPSA: 124.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.86
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175745) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(C#Cc2cccs2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is NPAYPQBDCIQNPL-STRQVWJDSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c17-14-10(4-3-9-2-1-5-25-9)15(21-16(18)20-14)19-11-6-8(7-22)12(23)13(11)24/h1-2,5,8,11-13,22-24H,6-7H2,(H3,18,19,20,21)/t8-,11-,12-,13+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 380.86 g/mol, XLogP of 0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).