7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione

C16H19N5O6 — CID 57114392

IUPAC7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]c3nc2nc1C
InChIInChI=1S/C16H19N5O6/c1-6-3-8-13(17-7(6)2)19-14-11(18-8)15(26)21(16(27)20-14)4-9(23)12(25)10(24)5-22/h3,9-10,12,22-25H,4-5H2,1-2H3,(H,17,19,20,27)/t9-,10+,12-/m0/s1
InChIKeyBBEGSVWMRSQFJH-UMNHJUIQSA-N
MW377.36 g/mol
LogP-2.28
Rot. Bonds5

About 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione

7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione (PubChem CID 57114392) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione
PubChem CID57114392
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Name7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]c3nc2nc1C
InChIInChI=1S/C16H19N5O6/c1-6-3-8-13(17-7(6)2)19-14-11(18-8)15(26)21(16(27)20-14)4-9(23)12(25)10(24)5-22/h3,9-10,12,22-25H,4-5H2,1-2H3,(H,17,19,20,27)/t9-,10+,12-/m0/s1
InChIKeyBBEGSVWMRSQFJH-UMNHJUIQSA-N
XLogP-2.28
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-3-phenylpropan-2-yl]carbamic acid
CID 123318667
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
CID 174938559
CID 174938559
6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
CID 3083753
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7-methyl-8-(methylamino)-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate
CID 126456461
8-(2-hydroxyethylamino)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 91489119
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid
CID 90814077
4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid
CID 90981981
8-amino-3-benzyl-7-methyl-1H-benzo[g]pteridine-2,4-dione
CID 5400997

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione (CID 57114392) is 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione is Cc1cc2nc3c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)[nH]c3nc2nc1C.
What is the InChIKey of 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione?
The InChIKey is BBEGSVWMRSQFJH-UMNHJUIQSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-6-3-8-13(17-7(6)2)19-14-11(18-8)15(26)21(16(27)20-14)4-9(23)12(25)10(24)5-22/h3,9-10,12,22-25H,4-5H2,1-2H3,(H,17,19,20,27)/t9-,10+,12-/m0/s1.
What are the key properties of 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione?
7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione has a molecular weight of 377.36 g/mol, XLogP of -2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pyrido[3,2-g]pteridine-2,4-dione is sourced from PubChem (CID 57114392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).