disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate

C17H19N4Na2O9P — CID 87061455

IUPACdisodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)CO)c2cc1C.[Na+].[Na+]
InChIInChI=1S/C17H21N4O9P.2Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;/q;2*+1/p-2/t11-,12+,14-;;/m0../s1
InChIKeyBEZDTXONABQNED-APQIITSESA-L
MW500.31 g/mol
LogP-8.86
Rot. Bonds7

About disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate

disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate (PubChem CID 87061455) has the molecular formula C17H19N4Na2O9P and a molecular weight of 500.31 g/mol. Its IUPAC name is disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate
PubChem CID87061455
Molecular FormulaC17H19N4Na2O9P
Molecular Weight500.31 g/mol
Exact Mass500.07
IUPAC Namedisodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)CO)c2cc1C.[Na+].[Na+]
InChIInChI=1S/C17H21N4O9P.2Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;/q;2*+1/p-2/t11-,12+,14-;;/m0../s1
InChIKeyBEZDTXONABQNED-APQIITSESA-L
XLogP-8.86
TPSA213.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 5-8.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] hydrogen phosphate
CID 45489760
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
CID 174938559
CID 174938559
sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate
CID 87741916
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
[(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4-dihydroxy-1-phosphonooxypentan-2-yl] dihydrogen phosphate
CID 169446155
sodium [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 23666408
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
7,8-dimethyl-10-[(2R)-2,4,5-trihydroxypentyl]benzo[g]pteridine-2,4-dione
CID 166944134
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136
sodium;[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate;1H-pyridin-4-one
CID 122690119

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate?
The IUPAC name of disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate (CID 87061455) is disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate.
What is the SMILES notation for disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate?
The canonical SMILES for disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)CO)c2cc1C.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate?
The InChIKey is BEZDTXONABQNED-APQIITSESA-L. The full InChI is InChI=1S/C17H21N4O9P.2Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;/q;2*+1/p-2/t11-,12+,14-;;/m0../s1.
What are the key properties of disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate?
disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate has a molecular weight of 500.31 g/mol, XLogP of -8.86, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] phosphate is sourced from PubChem (CID 87061455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).