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

C18H21N5O9 — CID 71066335

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

[(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 71066335) has the molecular formula C18H21N5O9 and a molecular weight of 451.39 g/mol. Its IUPAC name is [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• PubChem CID: 71066335
• Molecular Formula: C18H21N5O9
• Molecular Weight: 451.39 g/mol
• Exact Mass: 451.13
• IUPAC Name: [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])c3c(N)ncnc32)C(C)(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C18H21N5O9/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,(H2,19,20,21)/t12-,14-,17-,18?/m1/s1
• InChIKey: ZKOPOXTVMQVCBX-GLDAMNTNSA-N
• XLogP: 0.64
• TPSA: 188.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (CID 71066335) is [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])c3c(N)ncnc32)C(C)(OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is ZKOPOXTVMQVCBX-GLDAMNTNSA-N. The full InChI is InChI=1S/C18H21N5O9/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,(H2,19,20,21)/t12-,14-,17-,18?/m1/s1.

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

[(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 451.39 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-3,4-diacetyloxy-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 71066335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).