(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C23H26N8O7S — CID 11295914

About (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 11295914) has the molecular formula C23H26N8O7S and a molecular weight of 558.58 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 11295914
• Molecular Formula: C23H26N8O7S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.16
• IUPAC Name: (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CC=CC5)cc4)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H26N8O7S/c1-2-24-21(34)18-16(32)17(33)22(38-18)31-12-27-15-19(25-11-26-20(15)31)29-23(35)28-13-5-7-14(8-6-13)39(36,37)30-9-3-4-10-30/h3-8,11-12,16-18,22,32-33H,2,9-10H2,1H3,(H,24,34)(H2,25,26,28,29,35)/t16-,17+,18-,22+/m0/s1
• InChIKey: ZEMSZLYGSLKYJV-RQXXJAGISA-N
• XLogP: -0.21
• TPSA: 200.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 11295914) is (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CC=CC5)cc4)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is ZEMSZLYGSLKYJV-RQXXJAGISA-N. The full InChI is InChI=1S/C23H26N8O7S/c1-2-24-21(34)18-16(32)17(33)22(38-18)31-12-27-15-19(25-11-26-20(15)31)29-23(35)28-13-5-7-14(8-6-13)39(36,37)30-9-3-4-10-30/h3-8,11-12,16-18,22,32-33H,2,9-10H2,1H3,(H,24,34)(H2,25,26,28,29,35)/t16-,17+,18-,22+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 558.58 g/mol, XLogP of -0.21, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[6-[[4-(2,5-dihydropyrrol-1-ylsulfonyl)phenyl]carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 11295914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).