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

C16H18N4O7 — CID 23267361

IUPAC7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2cc1=O
InChIInChI=1S/C16H18N4O7/c1-6-2-7-8(3-9(6)22)20(4-10(23)13(25)11(24)5-21)14-12(17-7)15(26)19-16(27)18-14/h2-3,10-11,13,21,23-25H,4-5H2,1H3,(H2,18,19,26,27)/t10-,11+,13-/m0/s1
InChIKeyMTDSMDVOFSUAEC-LOWVWBTDSA-N
MW378.34 g/mol
LogP-2.74
Rot. Bonds5

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

7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione (PubChem CID 23267361) has the molecular formula C16H18N4O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione.

Molecular Properties

Compound Name7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
PubChem CID23267361
Molecular FormulaC16H18N4O7
Molecular Weight378.34 g/mol
Exact Mass378.12
IUPAC Name7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2cc1=O
InChIInChI=1S/C16H18N4O7/c1-6-2-7-8(3-9(6)22)20(4-10(23)13(25)11(24)5-21)14-12(17-7)15(26)19-16(27)18-14/h2-3,10-11,13,21,23-25H,4-5H2,1H3,(H2,18,19,26,27)/t10-,11+,13-/m0/s1
InChIKeyMTDSMDVOFSUAEC-LOWVWBTDSA-N
XLogP-2.74
TPSA181.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The IUPAC name of 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione (CID 23267361) is 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione.
What is the SMILES notation for 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The canonical SMILES for 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2cc1=O.
What is the InChIKey of 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The InChIKey is MTDSMDVOFSUAEC-LOWVWBTDSA-N. The full InChI is InChI=1S/C16H18N4O7/c1-6-2-7-8(3-9(6)22)20(4-10(23)13(25)11(24)5-21)14-12(17-7)15(26)19-16(27)18-14/h2-3,10-11,13,21,23-25H,4-5H2,1H3,(H2,18,19,26,27)/t10-,11+,13-/m0/s1.
What are the key properties of 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione has a molecular weight of 378.34 g/mol, XLogP of -2.74, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione is sourced from PubChem (CID 23267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).