calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride

C17H22CaN4O6 — CID 173150978

IUPACcalcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H20N4O6.Ca.2H/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;;;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);;;/q;+2;2*-1/t11-,12+,14-;;;/m1.../s1
InChIKeyRXIRXJWGTFYCLT-VLRKVHMYSA-N
MW418.46 g/mol
LogP-1.88
Rot. Bonds5

About calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride

calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride (PubChem CID 173150978) has the molecular formula C17H22CaN4O6 and a molecular weight of 418.46 g/mol. Its IUPAC name is calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride.

Molecular Properties

Compound Namecalcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
PubChem CID173150978
Molecular FormulaC17H22CaN4O6
Molecular Weight418.46 g/mol
Exact Mass418.12
IUPAC Namecalcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C.[Ca+2].[H-].[H-]
InChIInChI=1S/C17H20N4O6.Ca.2H/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;;;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);;;/q;+2;2*-1/t11-,12+,14-;;;/m1.../s1
InChIKeyRXIRXJWGTFYCLT-VLRKVHMYSA-N
XLogP-1.88
TPSA161.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
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 calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride?
The IUPAC name of calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride (CID 173150978) is calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride.
What is the SMILES notation for calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride?
The canonical SMILES for calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride?
The InChIKey is RXIRXJWGTFYCLT-VLRKVHMYSA-N. The full InChI is InChI=1S/C17H20N4O6.Ca.2H/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;;;/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);;;/q;+2;2*-1/t11-,12+,14-;;;/m1.../s1.
What are the key properties of calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride?
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride has a molecular weight of 418.46 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride is sourced from PubChem (CID 173150978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).