5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C41H45N6O11P3S2 — CID 59616600

About 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 59616600) has the molecular formula C41H45N6O11P3S2 and a molecular weight of 954.90 g/mol. Its IUPAC name is 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 59616600
• Molecular Formula: C41H45N6O11P3S2
• Molecular Weight: 954.90 g/mol
• Exact Mass: 954.18
• IUPAC Name: 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCSSCCC(=O)NCC#Cc4cn(C5CC(O)C(OOP(P)P)O5)c(=O)[nH]c4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C41H45N6O11P3S2/c1-45(2)25-8-11-28-32(19-25)55-33-20-26(46(3)4)9-12-29(33)36(28)27-10-7-23(18-30(27)39(52)53)37(50)43-15-17-63-62-16-13-34(49)42-14-5-6-24-22-47(41(54)44-38(24)51)35-21-31(48)40(56-35)57-58-61(59)60/h7-12,18-20,22,31,35,40,48H,13-17,21,59-60H2,1-4H3,(H3-,42,43,44,49,50,51,52,53,54)
• InChIKey: PBWFKORULODHRJ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 220.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.90
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 59616600) is 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCSSCCC(=O)NCC#Cc4cn(C5CC(O)C(OOP(P)P)O5)c(=O)[nH]c4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is PBWFKORULODHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N6O11P3S2/c1-45(2)25-8-11-28-32(19-25)55-33-20-26(46(3)4)9-12-29(33)36(28)27-10-7-23(18-30(27)39(52)53)37(50)43-15-17-63-62-16-13-34(49)42-14-5-6-24-22-47(41(54)44-38(24)51)35-21-31(48)40(56-35)57-58-61(59)60/h7-12,18-20,22,31,35,40,48H,13-17,21,59-60H2,1-4H3,(H3-,42,43,44,49,50,51,52,53,54).

What are the key properties of 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 954.90 g/mol, XLogP of 2.72, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-[3-[1-[5-bis(phosphanyl)phosphanylperoxy-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 59616600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).