5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C40H43N4O20P3 — CID 167320726

About 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 167320726) has the molecular formula C40H43N4O20P3 and a molecular weight of 992.71 g/mol. Its IUPAC name is 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 167320726
• Molecular Formula: C40H43N4O20P3
• Molecular Weight: 992.71 g/mol
• Exact Mass: 992.17
• IUPAC Name: 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC/C=C/c1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C40H43N4O20P3/c45-26-8-11-29-33(18-26)62-34-19-27(46)9-12-30(34)36(29)28-10-7-22(16-31(28)39(51)52)37(49)42-13-3-1-2-6-35(48)41-14-4-5-23-20-44(40(53)43-38(23)50)25-15-24(32(47)17-25)21-61-66(57,58)64-67(59,60)63-65(54,55)56/h4-5,7-12,16,18-20,24-25,32,45,47H,1-3,6,13-15,17,21H2,(H,41,48)(H,42,49)(H,51,52)(H,57,58)(H,59,60)(H,43,50,53)(H2,54,55,56)/b5-4+/t24-,25-,32?/m1/s1
• InChIKey: UZRZSEYMGXCJMI-XQEIPYKTSA-N
• XLogP: 3.59
• TPSA: 380.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 167320726) is 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NC/C=C/c1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]c1=O.

What is the InChIKey of 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is UZRZSEYMGXCJMI-XQEIPYKTSA-N. The full InChI is InChI=1S/C40H43N4O20P3/c45-26-8-11-29-33(18-26)62-34-19-27(46)9-12-30(34)36(29)28-10-7-22(16-31(28)39(51)52)37(49)42-13-3-1-2-6-35(48)41-14-4-5-23-20-44(40(53)43-38(23)50)25-15-24(32(47)17-25)21-61-66(57,58)64-67(59,60)63-65(54,55)56/h4-5,7-12,16,18-20,24-25,32,45,47H,1-3,6,13-15,17,21H2,(H,41,48)(H,42,49)(H,51,52)(H,57,58)(H,59,60)(H,43,50,53)(H2,54,55,56)/b5-4+/t24-,25-,32?/m1/s1.

What are the key properties of 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 992.71 g/mol, XLogP of 3.59, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 167320726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).