[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate

C38H32N4O9 — CID 124917504

IUPAC[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C
InChIInChI=1S/C38H32N4O9/c1-22-18-27-28(19-23(22)2)42(33-31(39-27)34(44)41-38(48)40-33)20-29(49-35(45)24-12-6-3-7-13-24)32(51-37(47)26-16-10-5-11-17-26)30(21-43)50-36(46)25-14-8-4-9-15-25/h3-19,29-30,32,43H,20-21H2,1-2H3,(H,41,44,48)/t29-,30-,32-/m0/s1
InChIKeyBDBORWYMDBTTFI-GCRSFRQPSA-N
MW688.69 g/mol
LogP3.87
Rot. Bonds11

About [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate

[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate (PubChem CID 124917504) has the molecular formula C38H32N4O9 and a molecular weight of 688.69 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
PubChem CID124917504
Molecular FormulaC38H32N4O9
Molecular Weight688.69 g/mol
Exact Mass688.22
IUPAC Name[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C
InChIInChI=1S/C38H32N4O9/c1-22-18-27-28(19-23(22)2)42(33-31(39-27)34(44)41-38(48)40-33)20-29(49-35(45)24-12-6-3-7-13-24)32(51-37(47)26-16-10-5-11-17-26)30(21-43)50-36(46)25-14-8-4-9-15-25/h3-19,29-30,32,43H,20-21H2,1-2H3,(H,41,44,48)/t29-,30-,32-/m0/s1
InChIKeyBDBORWYMDBTTFI-GCRSFRQPSA-N
XLogP3.87
TPSA179.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
CID 154720356
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
CID 174938559
CID 174938559
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate
CID 87061455
(2R,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentanoic acid
CID 102092133
sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] hydrogen phosphate
CID 45489760
[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
CID 149016523

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate?
The IUPAC name of [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate (CID 124917504) is [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate?
The canonical SMILES for [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](CO)OC(=O)c3ccccc3)c2cc1C.
What is the InChIKey of [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate?
The InChIKey is BDBORWYMDBTTFI-GCRSFRQPSA-N. The full InChI is InChI=1S/C38H32N4O9/c1-22-18-27-28(19-23(22)2)42(33-31(39-27)34(44)41-38(48)40-33)20-29(49-35(45)24-12-6-3-7-13-24)32(51-37(47)26-16-10-5-11-17-26)30(21-43)50-36(46)25-14-8-4-9-15-25/h3-19,29-30,32,43H,20-21H2,1-2H3,(H,41,44,48)/t29-,30-,32-/m0/s1.
What are the key properties of [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate?
[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate has a molecular weight of 688.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate is sourced from PubChem (CID 124917504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).