(3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium

C23H32N9O7S+ — CID 172538576

About (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium

(3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium (PubChem CID 172538576) has the molecular formula C23H32N9O7S+ and a molecular weight of 578.63 g/mol. Its IUPAC name is (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium.

Molecular Properties

• Compound Name: (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium
• PubChem CID: 172538576
• Molecular Formula: C23H32N9O7S+
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.21
• IUPAC Name: (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium
• SMILES: [N-]=[N+]=NCCCC#CC[S+](CCC(N)OC=O)C[C@H]1O[C@@H](n2cnc3c(NCCC(=O)O)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C23H31N9O7S/c24-16(38-14-33)6-10-40(9-4-2-1-3-7-30-31-25)11-15-19(36)20(37)23(39-15)32-13-29-18-21(26-8-5-17(34)35)27-12-28-22(18)32/h12-16,19-20,23,36-37H,1,3,5-11,24H2,(H-,26,27,28,34,35)/p+1/t15-,16?,19?,20+,23-,40?/m1/s1
• InChIKey: LFUSXFDYAOGVSV-GTHDMESWSA-O
• XLogP: -0.11
• TPSA: 243.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium?

The IUPAC name of (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium (CID 172538576) is (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium.

What is the SMILES notation for (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium?

The canonical SMILES for (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium is [N-]=[N+]=NCCCC#CC[S+](CCC(N)OC=O)C[C@H]1O[C@@H](n2cnc3c(NCCC(=O)O)ncnc32)[C@@H](O)C1O.

What is the InChIKey of (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium?

The InChIKey is LFUSXFDYAOGVSV-GTHDMESWSA-O. The full InChI is InChI=1S/C23H31N9O7S/c24-16(38-14-33)6-10-40(9-4-2-1-3-7-30-31-25)11-15-19(36)20(37)23(39-15)32-13-29-18-21(26-8-5-17(34)35)27-12-28-22(18)32/h12-16,19-20,23,36-37H,1,3,5-11,24H2,(H-,26,27,28,34,35)/p+1/t15-,16?,19?,20+,23-,40?/m1/s1.

What are the key properties of (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium?

(3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium has a molecular weight of 578.63 g/mol, XLogP of -0.11, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-3-formyloxypropyl)-(6-azidohex-2-ynyl)-[[(2S,4S,5R)-5-[6-(2-carboxyethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]sulfanium is sourced from PubChem (CID 172538576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).