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

C15H17ClN6O3 — CID 57390639

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 57390639) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]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-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 57390639
• Molecular Formula: C15H17ClN6O3
• Molecular Weight: 364.79 g/mol
• Exact Mass: 364.11
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(C#CC2N=CC=N2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C15H17ClN6O3/c16-13-8(1-2-10-18-3-4-19-10)14(22-15(17)21-13)20-9-5-7(6-23)11(24)12(9)25/h3-4,7,9-12,23-25H,5-6H2,(H3,17,20,21,22)/t7-,9-,11-,12+/m1/s1
• InChIKey: CDUCSMOXTTUQKZ-QNKRVWAESA-N
• XLogP: -0.94
• TPSA: 149.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.79
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(2H-imidazol-2-yl)ethynyl]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-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 57390639) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]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-(2H-imidazol-2-yl)ethynyl]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-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(C#CC2N=CC=N2)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-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is CDUCSMOXTTUQKZ-QNKRVWAESA-N. The full InChI is InChI=1S/C15H17ClN6O3/c16-13-8(1-2-10-18-3-4-19-10)14(22-15(17)21-13)20-9-5-7(6-23)11(24)12(9)25/h3-4,7,9-12,23-25H,5-6H2,(H3,17,20,21,22)/t7-,9-,11-,12+/m1/s1.

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 364.79 g/mol, XLogP of -0.94, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2H-imidazol-2-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 57390639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).