1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione

C12H14N4O7 — CID 23423401

IUPAC1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c2nccnc12
InChIInChI=1S/C12H14N4O7/c17-3-4-6(18)7(19)8(20)11(23-4)16-9-5(13-1-2-14-9)10(21)15-12(16)22/h1-2,4,6-8,11,17-20H,3H2,(H,15,21,22)
InChIKeyKAGXALFGVMOPQW-UHFFFAOYSA-N
MW326.27 g/mol
LogP-3.55
Rot. Bonds2

About 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione (PubChem CID 23423401) has the molecular formula C12H14N4O7 and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione.

Molecular Properties

Compound Name1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
PubChem CID23423401
Molecular FormulaC12H14N4O7
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c2nccnc12
InChIInChI=1S/C12H14N4O7/c17-3-4-6(18)7(19)8(20)11(23-4)16-9-5(13-1-2-14-9)10(21)15-12(16)22/h1-2,4,6-8,11,17-20H,3H2,(H,15,21,22)
InChIKeyKAGXALFGVMOPQW-UHFFFAOYSA-N
XLogP-3.55
TPSA170.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-3.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-diphenylpteridine-2,4-dione
CID 51349359
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 100925599
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
CID 23423402
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-7H-purin-8-one
CID 11035318
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione?
The IUPAC name of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione (CID 23423401) is 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione.
What is the SMILES notation for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione?
The canonical SMILES for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione is O=c1[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c2nccnc12.
What is the InChIKey of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione?
The InChIKey is KAGXALFGVMOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7/c17-3-4-6(18)7(19)8(20)11(23-4)16-9-5(13-1-2-14-9)10(21)15-12(16)22/h1-2,4,6-8,11,17-20H,3H2,(H,15,21,22).
What are the key properties of 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione?
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione has a molecular weight of 326.27 g/mol, XLogP of -3.55, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pteridine-2,4-dione is sourced from PubChem (CID 23423401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).