(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C11H13ClN4O3 — CID 126759294

About (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 126759294) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
• PubChem CID: 126759294
• Molecular Formula: C11H13ClN4O3
• Molecular Weight: 284.70 g/mol
• Exact Mass: 284.07
• IUPAC Name: (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
• SMILES: C=C1N=C(N)C=CN1[C@@H]1O[C@](C#N)(CO)[C@@H](O)[C@H]1Cl
• InChI: InChI=1S/C11H13ClN4O3/c1-6-15-7(14)2-3-16(6)10-8(12)9(18)11(4-13,5-17)19-10/h2-3,8-10,17-18H,1,5H2,(H2,14,15)/t8-,9+,10-,11-/m1/s1
• InChIKey: JVFHJOVRKHYKSJ-LMLFDSFASA-N
• XLogP: -0.78
• TPSA: 115.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.70
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?

The IUPAC name of (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 126759294) is (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

What is the SMILES notation for (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?

The canonical SMILES for (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is C=C1N=C(N)C=CN1[C@@H]1O[C@](C#N)(CO)[C@@H](O)[C@H]1Cl.

What is the InChIKey of (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?

The InChIKey is JVFHJOVRKHYKSJ-LMLFDSFASA-N. The full InChI is InChI=1S/C11H13ClN4O3/c1-6-15-7(14)2-3-16(6)10-8(12)9(18)11(4-13,5-17)19-10/h2-3,8-10,17-18H,1,5H2,(H2,14,15)/t8-,9+,10-,11-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?

(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 284.70 g/mol, XLogP of -0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 126759294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).