(2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten

C13H17N5O5W — CID 58645396

About (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten

(2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten (PubChem CID 58645396) has the molecular formula C13H17N5O5W and a molecular weight of 507.15 g/mol. Its IUPAC name is (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten.

Molecular Properties

• Compound Name: (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten
• PubChem CID: 58645396
• Molecular Formula: C13H17N5O5W
• Molecular Weight: 507.15 g/mol
• Exact Mass: 507.07
• IUPAC Name: (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten
• SMILES: CC1C(CO)O[C@@H](n2cc([N+](=O)[O-])c3c(N)ncnc32)[C@]1(C)O.[W]
• InChI: InChI=1S/C13H17N5O5.W/c1-6-8(4-19)23-12(13(6,2)20)17-3-7(18(21)22)9-10(14)15-5-16-11(9)17;/h3,5-6,8,12,19-20H,4H2,1-2H3,(H2,14,15,16);/t6?,8?,12-,13-;/m1./s1
• InChIKey: KORYNPLDSNLRLN-JNXYMRLMSA-N
• XLogP: 0.20
• TPSA: 149.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.15
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten?

The IUPAC name of (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten (CID 58645396) is (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten.

What is the SMILES notation for (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten?

The canonical SMILES for (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten is CC1C(CO)O[C@@H](n2cc([N+](=O)[O-])c3c(N)ncnc32)[C@]1(C)O.[W].

What is the InChIKey of (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten?

The InChIKey is KORYNPLDSNLRLN-JNXYMRLMSA-N. The full InChI is InChI=1S/C13H17N5O5.W/c1-6-8(4-19)23-12(13(6,2)20)17-3-7(18(21)22)9-10(14)15-5-16-11(9)17;/h3,5-6,8,12,19-20H,4H2,1-2H3,(H2,14,15,16);/t6?,8?,12-,13-;/m1./s1.

What are the key properties of (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten?

(2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten has a molecular weight of 507.15 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten is sourced from PubChem (CID 58645396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).