7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione

C13H20N4O7 — CID 101111212

IUPAC7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione
SMILESCC1=Nc2c([nH]c(=O)[nH]c2=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1(C)O
InChIInChI=1S/C13H20N4O7/c1-5-13(2,24)17(3-6(19)9(21)7(20)4-18)10-8(14-5)11(22)16-12(23)15-10/h6-7,9,18-21,24H,3-4H2,1-2H3,(H2,15,16,22,23)/t6-,7+,9-,13?/m0/s1
InChIKeyWOYAJPZYMUQBRF-LRZYSGDNSA-N
MW344.32 g/mol
LogP-3.24
Rot. Bonds5

About 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione

7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione (PubChem CID 101111212) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione.

Molecular Properties

Compound Name7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione
PubChem CID101111212
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione
SMILESCC1=Nc2c([nH]c(=O)[nH]c2=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1(C)O
InChIInChI=1S/C13H20N4O7/c1-5-13(2,24)17(3-6(19)9(21)7(20)4-18)10-8(14-5)11(22)16-12(23)15-10/h6-7,9,18-21,24H,3-4H2,1-2H3,(H2,15,16,22,23)/t6-,7+,9-,13?/m0/s1
InChIKeyWOYAJPZYMUQBRF-LRZYSGDNSA-N
XLogP-3.24
TPSA182.47 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 5-3.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione?
The IUPAC name of 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione (CID 101111212) is 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione.
What is the SMILES notation for 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione?
The canonical SMILES for 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione is CC1=Nc2c([nH]c(=O)[nH]c2=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1(C)O.
What is the InChIKey of 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione?
The InChIKey is WOYAJPZYMUQBRF-LRZYSGDNSA-N. The full InChI is InChI=1S/C13H20N4O7/c1-5-13(2,24)17(3-6(19)9(21)7(20)4-18)10-8(14-5)11(22)16-12(23)15-10/h6-7,9,18-21,24H,3-4H2,1-2H3,(H2,15,16,22,23)/t6-,7+,9-,13?/m0/s1.
What are the key properties of 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione?
7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione has a molecular weight of 344.32 g/mol, XLogP of -3.24, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione is sourced from PubChem (CID 101111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).