6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione

C12H17N4O7+ — CID 71737843

IUPAC6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione
SMILESO=c1[nH]c(=O)c2nc(CO)c[n+](C[C@@H](O)[C@H](O)[C@H](O)CO)c2[nH]1
InChIInChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/p+1/t6-,7-,9+/m1/s1
InChIKeyRTNMDIMJQSRAGT-BHNWBGBOSA-O
MW329.29 g/mol
LogP-4.53
Rot. Bonds6

About 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione

6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione (PubChem CID 71737843) has the molecular formula C12H17N4O7+ and a molecular weight of 329.29 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione
PubChem CID71737843
Molecular FormulaC12H17N4O7+
Molecular Weight329.29 g/mol
Exact Mass329.11
IUPAC Name6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione
SMILESO=c1[nH]c(=O)c2nc(CO)c[n+](C[C@@H](O)[C@H](O)[C@H](O)CO)c2[nH]1
InChIInChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/p+1/t6-,7-,9+/m1/s1
InChIKeyRTNMDIMJQSRAGT-BHNWBGBOSA-O
XLogP-4.53
TPSA183.64 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 5-4.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione?
The IUPAC name of 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione (CID 71737843) is 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione is O=c1[nH]c(=O)c2nc(CO)c[n+](C[C@@H](O)[C@H](O)[C@H](O)CO)c2[nH]1.
What is the InChIKey of 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione?
The InChIKey is RTNMDIMJQSRAGT-BHNWBGBOSA-O. The full InChI is InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/p+1/t6-,7-,9+/m1/s1.
What are the key properties of 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione?
6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione has a molecular weight of 329.29 g/mol, XLogP of -4.53, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione is sourced from PubChem (CID 71737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).