(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide

C19H21N7O6 — CID 10003510

About (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide (PubChem CID 10003510) has the molecular formula C19H21N7O6 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide
• PubChem CID: 10003510
• Molecular Formula: C19H21N7O6
• Molecular Weight: 443.42 g/mol
• Exact Mass: 443.16
• IUPAC Name: (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide
• SMILES: [H]/N=c1\c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H21N7O6/c1-2-21-18(29)15-13(27)14(28)19(32-15)25-9-22-12-16(20)24(8-23-17(12)25)7-10-5-3-4-6-11(10)26(30)31/h3-6,8-9,13-15,19-20,27-28H,2,7H2,1H3,(H,21,29)/b20-16+/t13-,14+,15-,19+/m0/s1
• InChIKey: UGTFCKYSHXGKQU-VDDTYIJRSA-N
• XLogP: -0.58
• TPSA: 181.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.42
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide (CID 10003510) is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide is [H]/N=c1\c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2ncn1Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide?

The InChIKey is UGTFCKYSHXGKQU-VDDTYIJRSA-N. The full InChI is InChI=1S/C19H21N7O6/c1-2-21-18(29)15-13(27)14(28)19(32-15)25-9-22-12-16(20)24(8-23-17(12)25)7-10-5-3-4-6-11(10)26(30)31/h3-6,8-9,13-15,19-20,27-28H,2,7H2,1H3,(H,21,29)/b20-16+/t13-,14+,15-,19+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide?

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 443.42 g/mol, XLogP of -0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-imino-1-[(2-nitrophenyl)methyl]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 10003510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).