2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid

C33H30N5O25P3S2 — CID 171337530

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid (PubChem CID 171337530) has the molecular formula C33H30N5O25P3S2 and a molecular weight of 1053.67 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
• PubChem CID: 171337530
• Molecular Formula: C33H30N5O25P3S2
• Molecular Weight: 1053.67 g/mol
• Exact Mass: 1052.99
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]5O)c(=O)[nH]c4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C33H30N5O25P3S2/c34-19-7-5-16-22(17-6-8-20(35)28(68(56,57)58)26(17)61-25(16)27(19)67(53,54)55)15-4-3-13(10-18(15)32(43)44)29(41)36-9-1-2-14-11-38(33(45)37-30(14)42)31-24(40)23(39)21(60-31)12-59-65(49,50)63-66(51,52)62-64(46,47)48/h3-8,10-11,21,23-24,31,34,39-40H,9,12,35H2,(H,36,41)(H,43,44)(H,49,50)(H,51,52)(H,37,42,45)(H2,46,47,48)(H,53,54,55)(H,56,57,58)/b34-19+/t21-,23-,24-,31-/m1/s1
• InChIKey: QPDIGUNYFKPKRP-RNAHZNCCSA-N
• XLogP: -0.95
• TPSA: 502.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.67
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid (CID 171337530) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]5O)c(=O)[nH]c4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?

The InChIKey is QPDIGUNYFKPKRP-RNAHZNCCSA-N. The full InChI is InChI=1S/C33H30N5O25P3S2/c34-19-7-5-16-22(17-6-8-20(35)28(68(56,57)58)26(17)61-25(16)27(19)67(53,54)55)15-4-3-13(10-18(15)32(43)44)29(41)36-9-1-2-14-11-38(33(45)37-30(14)42)31-24(40)23(39)21(60-31)12-59-65(49,50)63-66(51,52)62-64(46,47)48/h3-8,10-11,21,23-24,31,34,39-40H,9,12,35H2,(H,36,41)(H,43,44)(H,49,50)(H,51,52)(H,37,42,45)(H2,46,47,48)(H,53,54,55)(H,56,57,58)/b34-19+/t21-,23-,24-,31-/m1/s1.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid has a molecular weight of 1053.67 g/mol, XLogP of -0.95, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid is sourced from PubChem (CID 171337530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).