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

C15H16N4O7 — CID 102446020

IUPAC10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
SMILESO=c1ccc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1
InChIInChI=1S/C15H16N4O7/c20-5-10(23)12(24)9(22)4-19-8-3-6(21)1-2-7(8)16-11-13(19)17-15(26)18-14(11)25/h1-3,9-10,12,20,22-24H,4-5H2,(H2,17,18,25,26)/t9-,10+,12-/m0/s1
InChIKeyGQSVRMZMYYVTRP-UMNHJUIQSA-N
MW364.31 g/mol
LogP-3.05
Rot. Bonds5

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

10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione (PubChem CID 102446020) has the molecular formula C15H16N4O7 and a molecular weight of 364.31 g/mol. Its IUPAC name is 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione.

Molecular Properties

Compound Name10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
PubChem CID102446020
Molecular FormulaC15H16N4O7
Molecular Weight364.31 g/mol
Exact Mass364.10
IUPAC Name10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
SMILESO=c1ccc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1
InChIInChI=1S/C15H16N4O7/c20-5-10(23)12(24)9(22)4-19-8-3-6(21)1-2-7(8)16-11-13(19)17-15(26)18-14(11)25/h1-3,9-10,12,20,22-24H,4-5H2,(H2,17,18,25,26)/t9-,10+,12-/m0/s1
InChIKeyGQSVRMZMYYVTRP-UMNHJUIQSA-N
XLogP-3.05
TPSA181.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 5-3.05
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 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The IUPAC name of 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione (CID 102446020) is 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione.
What is the SMILES notation for 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The canonical SMILES for 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione is O=c1ccc2nc3c(=O)[nH]c(=O)[nH]c3n(C[C@H](O)[C@H](O)[C@H](O)CO)c-2c1.
What is the InChIKey of 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
The InChIKey is GQSVRMZMYYVTRP-UMNHJUIQSA-N. The full InChI is InChI=1S/C15H16N4O7/c20-5-10(23)12(24)9(22)4-19-8-3-6(21)1-2-7(8)16-11-13(19)17-15(26)18-14(11)25/h1-3,9-10,12,20,22-24H,4-5H2,(H2,17,18,25,26)/t9-,10+,12-/m0/s1.
What are the key properties of 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione?
10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione has a molecular weight of 364.31 g/mol, XLogP of -3.05, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione is sourced from PubChem (CID 102446020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).