Neuvitan

C₂₃H₃₆N₄O₅S₃ — CID 4582

About Neuvitan

Neuvitan (PubChem CID 4582) has the molecular formula C₂₃H₃₆N₄O₅S₃ and a molecular weight of 544.77 g/mol. Its IUPAC name is methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate.

Molecular Properties

• Compound Name: Neuvitan
• PubChem CID: 4582
• Molecular Formula: C₂₃H₃₆N₄O₅S₃
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.18
• IUPAC Name: methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate
• SMILES: COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O
• InChI: InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)
• InChIKey: VJTXQHYNRDGLON-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 135.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Neuvitan?

The IUPAC name of Neuvitan (CID 4582) is methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate.

What is the SMILES notation for Neuvitan?

The canonical SMILES for Neuvitan is COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O.

What is the InChIKey of Neuvitan?

The InChIKey is VJTXQHYNRDGLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26).

What are the key properties of Neuvitan?

Neuvitan has a molecular weight of 544.77 g/mol, XLogP of 4.09, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Neuvitan is sourced from PubChem (CID 4582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4582 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1979 — approved-drug record (CC BY-SA 4.0)

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