2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid

C53H49N9O19S2 — CID 135597551

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NS(=O)(=O)c2nc3ccc(OC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3s2)C(O)C(C)O1
InChIInChI=1S/C53H49N9O19S2/c1-21-42(66)30(15-36(79-21)81-32-17-53(75,34(64)20-63)16-27-38(32)46(70)40-39(44(27)68)43(67)26-4-3-5-31(78-2)37(26)45(40)69)62-83(76,77)52-59-28-11-10-25(14-33(28)82-52)80-35(65)13-12-29(50(73)74)58-48(71)22-6-8-23(9-7-22)55-18-24-19-56-47-41(57-24)49(72)61-51(54)60-47/h3-11,14,19,21,29-30,32,36,42,55,62-63,66,68,70,75H,12-13,15-18,20H2,1-2H3,(H,58,71)(H,73,74)(H3,54,56,60,61,72)
InChIKeyXKUSCSAWLGWCNP-UHFFFAOYSA-N
MW1180.15 g/mol
LogP1.42
Rot. Bonds18

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid (PubChem CID 135597551) has the molecular formula C53H49N9O19S2 and a molecular weight of 1180.15 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid
PubChem CID135597551
Molecular FormulaC53H49N9O19S2
Molecular Weight1180.15 g/mol
Exact Mass1179.26
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NS(=O)(=O)c2nc3ccc(OC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3s2)C(O)C(C)O1
InChIInChI=1S/C53H49N9O19S2/c1-21-42(66)30(15-36(79-21)81-32-17-53(75,34(64)20-63)16-27-38(32)46(70)40-39(44(27)68)43(67)26-4-3-5-31(78-2)37(26)45(40)69)62-83(76,77)52-59-28-11-10-25(14-33(28)82-52)80-35(65)13-12-29(50(73)74)58-48(71)22-6-8-23(9-7-22)55-18-24-19-56-47-41(57-24)49(72)61-51(54)60-47/h3-11,14,19,21,29-30,32,36,42,55,62-63,66,68,70,75H,12-13,15-18,20H2,1-2H3,(H,58,71)(H,73,74)(H3,54,56,60,61,72)
InChIKeyXKUSCSAWLGWCNP-UHFFFAOYSA-N
XLogP1.42
TPSA441.39 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.15
LogP ≤ 51.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[2-[3-[3-[2-[2-[3-[[5-[(2E)-2-[1-[(2S,4R)-4-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl-[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 118297812
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 118872182
[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamic acid
CID 70405711
(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-8-[[(2S,5S)-1-carboxy-5-[[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-7-(carboxymethyl)-5,8-dioxooct-1-en-4-yl]carbamoyl]-5-oxononanedioic acid;(2R,5S)-2-[[2-[[3-hydroxy-2-methyl-6-[[(1S,3R)-3,4,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]methyl]-5-methyl-4-oxoheptanedioic acid
CID 160598309
N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-methylbenzenesulfonamide
CID 175521160
2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid
CID 174960668
(5S,5aR,8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175314719
N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
4-[[(3S,4R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 155624542
3-(2,5-dioxopyrrol-1-yl)-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]propanamide
CID 118154724
[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino] 2-hydroxypropanoate
CID 174587667
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
CID 87102090

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid (CID 135597551) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NS(=O)(=O)c2nc3ccc(OC(=O)CCC(NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3s2)C(O)C(C)O1.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid?
The InChIKey is XKUSCSAWLGWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N9O19S2/c1-21-42(66)30(15-36(79-21)81-32-17-53(75,34(64)20-63)16-27-38(32)46(70)40-39(44(27)68)43(67)26-4-3-5-31(78-2)37(26)45(40)69)62-83(76,77)52-59-28-11-10-25(14-33(28)82-52)80-35(65)13-12-29(50(73)74)58-48(71)22-6-8-23(9-7-22)55-18-24-19-56-47-41(57-24)49(72)61-51(54)60-47/h3-11,14,19,21,29-30,32,36,42,55,62-63,66,68,70,75H,12-13,15-18,20H2,1-2H3,(H,58,71)(H,73,74)(H3,54,56,60,61,72).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid has a molecular weight of 1180.15 g/mol, XLogP of 1.42, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamoyl]-1,3-benzothiazol-6-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 135597551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).