6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate

C13H17N4O6- — CID 46931117

IUPAC6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate
SMILESCc1nc2c(=O)nc([O-])nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
InChIInChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1
InChIKeySXDXRJZUAJBNFL-XKSSXDPKSA-M
MW325.30 g/mol
LogP-3.10
Rot. Bonds5

About 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate

6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate (PubChem CID 46931117) has the molecular formula C13H17N4O6- and a molecular weight of 325.30 g/mol. Its IUPAC name is 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate.

Molecular Properties

Compound Name6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate
PubChem CID46931117
Molecular FormulaC13H17N4O6-
Molecular Weight325.30 g/mol
Exact Mass325.12
IUPAC Name6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate
SMILESCc1nc2c(=O)nc([O-])nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C
InChIInChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1
InChIKeySXDXRJZUAJBNFL-XKSSXDPKSA-M
XLogP-3.10
TPSA164.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 5-3.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate?
The IUPAC name of 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate (CID 46931117) is 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate.
What is the SMILES notation for 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate?
The canonical SMILES for 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate is Cc1nc2c(=O)nc([O-])nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C.
What is the InChIKey of 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate?
The InChIKey is SXDXRJZUAJBNFL-XKSSXDPKSA-M. The full InChI is InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1.
What are the key properties of 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate?
6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate has a molecular weight of 325.30 g/mol, XLogP of -3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridin-2-olate is sourced from PubChem (CID 46931117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).