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

C18H19ClN4O3 — CID 46175301

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175301) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)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-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 46175301
• Molecular Formula: C18H19ClN4O3
• Molecular Weight: 374.83 g/mol
• Exact Mass: 374.11
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(C#Cc2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C18H19ClN4O3/c19-16-12(7-6-10-4-2-1-3-5-10)17(23-18(20)22-16)21-13-8-11(9-24)14(25)15(13)26/h1-5,11,13-15,24-26H,8-9H2,(H3,20,21,22,23)/t11-,13-,14-,15+/m1/s1
• InChIKey: PYBKAINGQYTRDA-NGFQHRJXSA-N
• XLogP: 0.63
• TPSA: 124.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.83
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-phenylethynyl)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-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175301) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)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-phenylethynyl)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-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(C#Cc2ccccc2)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-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is PYBKAINGQYTRDA-NGFQHRJXSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c19-16-12(7-6-10-4-2-1-3-5-10)17(23-18(20)22-16)21-13-8-11(9-24)14(25)15(13)26/h1-5,11,13-15,24-26H,8-9H2,(H3,20,21,22,23)/t11-,13-,14-,15+/m1/s1.

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 374.83 g/mol, XLogP of 0.63, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-phenylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).