(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide

C22H26N10O7 — CID 73347573

About (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide (PubChem CID 73347573) has the molecular formula C22H26N10O7 and a molecular weight of 542.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide
• PubChem CID: 73347573
• Molecular Formula: C22H26N10O7
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.20
• IUPAC Name: (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H26N10O7/c1-2-23-21(35)18-16(33)17(34)22(38-18)31-10-28-15-19(26-9-27-20(15)31)25-8-4-3-7-24-11-5-6-12(32(36)37)14-13(11)29-39-30-14/h5-6,9-10,16-18,22,24,33-34H,2-4,7-8H2,1H3,(H,23,35)(H,25,26,27)/t16-,17+,18-,22+/m0/s1
• InChIKey: SUIHHSFSJCVDHT-RQXXJAGISA-N
• XLogP: 0.33
• TPSA: 228.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide (CID 73347573) is (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNc4ccc([N+](=O)[O-])c5nonc45)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide?

The InChIKey is SUIHHSFSJCVDHT-RQXXJAGISA-N. The full InChI is InChI=1S/C22H26N10O7/c1-2-23-21(35)18-16(33)17(34)22(38-18)31-10-28-15-19(26-9-27-20(15)31)25-8-4-3-7-24-11-5-6-12(32(36)37)14-13(11)29-39-30-14/h5-6,9-10,16-18,22,24,33-34H,2-4,7-8H2,1H3,(H,23,35)(H,25,26,27)/t16-,17+,18-,22+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide?

(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide has a molecular weight of 542.51 g/mol, XLogP of 0.33, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butylamino]purin-9-yl]oxolane-2-carboxamide is sourced from PubChem (CID 73347573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).