4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C39H38N4O12 — CID 90753095

About 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 90753095) has the molecular formula C39H38N4O12 and a molecular weight of 754.75 g/mol. Its IUPAC name is 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 90753095
• Molecular Formula: C39H38N4O12
• Molecular Weight: 754.75 g/mol
• Exact Mass: 754.25
• IUPAC Name: 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(C=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
• InChI: InChI=1S/C39H38N4O12/c44-20-32-29(47)18-34(55-32)43-19-22(37(50)42-39(43)53)6-12-33(48)40-13-3-1-2-4-14-41-36(49)21-5-9-25(38(51)52)28(15-21)35-26-10-7-23(45)16-30(26)54-31-17-24(46)8-11-27(31)35/h5-12,15-17,19,29,32,34,44-45,47H,1-4,13-14,18,20H2,(H,40,48)(H,41,49)(H,51,52)(H,42,50,53)/t29-,32-,34-/m1/s1
• InChIKey: MKOFLNANRUZCAD-ZYEHPWHCSA-N
• XLogP: 2.58
• TPSA: 250.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.75
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90753095) is 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(C=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.

What is the InChIKey of 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is MKOFLNANRUZCAD-ZYEHPWHCSA-N. The full InChI is InChI=1S/C39H38N4O12/c44-20-32-29(47)18-34(55-32)43-19-22(37(50)42-39(43)53)6-12-33(48)40-13-3-1-2-4-14-41-36(49)21-5-9-25(38(51)52)28(15-21)35-26-10-7-23(45)16-30(26)54-31-17-24(46)8-11-27(31)35/h5-12,15-17,19,29,32,34,44-45,47H,1-4,13-14,18,20H2,(H,40,48)(H,41,49)(H,51,52)(H,42,50,53)/t29-,32-,34-/m1/s1.

What are the key properties of 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 754.75 g/mol, XLogP of 2.58, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 90753095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).