7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione

C16H18N4O6S — CID 3037779

IUPAC7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c-2cc1=S
InChIInChI=1S/C16H18N4O6S/c1-6-2-7-8(3-11(6)27)20(4-9(22)13(24)10(23)5-21)14-12(17-7)15(25)19-16(26)18-14/h2-3,9-10,13,21-24H,4-5H2,1H3,(H2,18,19,25,26)/t9-,10+,13-/m1/s1
InChIKeyQCVUIQMJFKORPS-GBIKHYSHSA-N
MW394.41 g/mol
LogP-1.37
Rot. Bonds5

About 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione

7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione (PubChem CID 3037779) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione
PubChem CID3037779
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c-2cc1=S
InChIInChI=1S/C16H18N4O6S/c1-6-2-7-8(3-11(6)27)20(4-9(22)13(24)10(23)5-21)14-12(17-7)15(25)19-16(26)18-14/h2-3,9-10,13,21-24H,4-5H2,1H3,(H2,18,19,25,26)/t9-,10+,13-/m1/s1
InChIKeyQCVUIQMJFKORPS-GBIKHYSHSA-N
XLogP-1.37
TPSA164.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione?
The IUPAC name of 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione (CID 3037779) is 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c-2cc1=S.
What is the InChIKey of 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione?
The InChIKey is QCVUIQMJFKORPS-GBIKHYSHSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-6-2-7-8(3-11(6)27)20(4-9(22)13(24)10(23)5-21)14-12(17-7)15(25)19-16(26)18-14/h2-3,9-10,13,21-24H,4-5H2,1H3,(H2,18,19,25,26)/t9-,10+,13-/m1/s1.
What are the key properties of 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione?
7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione has a molecular weight of 394.41 g/mol, XLogP of -1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-sulfanylidene-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 3037779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).