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

C17H18ClN5O3 — CID 46175838

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175838) has the molecular formula C17H18ClN5O3 and a molecular weight of 375.82 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-pyridin-3-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-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 46175838
• Molecular Formula: C17H18ClN5O3
• Molecular Weight: 375.82 g/mol
• Exact Mass: 375.11
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: Nc1nc(Cl)c(C#Cc2cccnc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C17H18ClN5O3/c18-15-11(4-3-9-2-1-5-20-7-9)16(23-17(19)22-15)21-12-6-10(8-24)13(25)14(12)26/h1-2,5,7,10,12-14,24-26H,6,8H2,(H3,19,21,22,23)/t10-,12-,13-,14+/m1/s1
• InChIKey: NTKWLLMCHRSGPS-ZRJCITRHSA-N
• XLogP: 0.02
• TPSA: 137.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.82
LogP ≤ 5	0.02
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-pyridin-3-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-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175838) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-pyridin-3-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-pyridin-3-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-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(C#Cc2cccnc2)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-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is NTKWLLMCHRSGPS-ZRJCITRHSA-N. The full InChI is InChI=1S/C17H18ClN5O3/c18-15-11(4-3-9-2-1-5-20-7-9)16(23-17(19)22-15)21-12-6-10(8-24)13(25)14(12)26/h1-2,5,7,10,12-14,24-26H,6,8H2,(H3,19,21,22,23)/t10-,12-,13-,14+/m1/s1.

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 375.82 g/mol, XLogP of 0.02, 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-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).