[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate

C27H28N8O11 — CID 100979489

About [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 100979489) has the molecular formula C27H28N8O11 and a molecular weight of 640.57 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 100979489
• Molecular Formula: C27H28N8O11
• Molecular Weight: 640.57 g/mol
• Exact Mass: 640.19
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c2NC(NC(=O)c2c[nH]c(=O)[nH]c2=O)=NC3OCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H28N8O11/c1-13(36)44-11-19-18(45-14(2)37)9-20(46-19)34-12-29-21-22(34)30-26(31-23(38)17-10-28-27(40)32-24(17)39)33-25(21)43-8-7-15-3-5-16(6-4-15)35(41)42/h3-6,10,12,18-20,25H,7-9,11H2,1-2H3,(H2,28,32,39,40)(H2,30,31,33,38)/t18-,19+,20+,25?/m0/s1
• InChIKey: SXHNQJWUKXRDBP-SFHUMMJKSA-N
• XLogP: 0.42
• TPSA: 251.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.57
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate (CID 100979489) is [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c2NC(NC(=O)c2c[nH]c(=O)[nH]c2=O)=NC3OCCc2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is SXHNQJWUKXRDBP-SFHUMMJKSA-N. The full InChI is InChI=1S/C27H28N8O11/c1-13(36)44-11-19-18(45-14(2)37)9-20(46-19)34-12-29-21-22(34)30-26(31-23(38)17-10-28-27(40)32-24(17)39)33-25(21)43-8-7-15-3-5-16(6-4-15)35(41)42/h3-6,10,12,18-20,25H,7-9,11H2,1-2H3,(H2,28,32,39,40)(H2,30,31,33,38)/t18-,19+,20+,25?/m0/s1.

What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 640.57 g/mol, XLogP of 0.42, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 100979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).