[3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate

C18H19ClN4O9 — CID 21040846

About [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 21040846) has the molecular formula C18H19ClN4O9 and a molecular weight of 470.82 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• PubChem CID: 21040846
• Molecular Formula: C18H19ClN4O9
• Molecular Weight: 470.82 g/mol
• Exact Mass: 470.08
• IUPAC Name: [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cc([N+](=O)[O-])c3c(Cl)ncnc32)C(C)(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C18H19ClN4O9/c1-8(24)29-6-12-14(30-9(2)25)18(4,32-10(3)26)17(31-12)22-5-11(23(27)28)13-15(19)20-7-21-16(13)22/h5,7,12,14,17H,6H2,1-4H3
• InChIKey: HCLVAPQTXKIEJJ-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 161.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.82
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (CID 21040846) is [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc([N+](=O)[O-])c3c(Cl)ncnc32)C(C)(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

The InChIKey is HCLVAPQTXKIEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O9/c1-8(24)29-6-12-14(30-9(2)25)18(4,32-10(3)26)17(31-12)22-5-11(23(27)28)13-15(19)20-7-21-16(13)22/h5,7,12,14,17H,6H2,1-4H3.

What are the key properties of [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 470.82 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-(4-chloro-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 21040846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).