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

C17H20N4NaO9P — CID 87741916

IUPACsodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[CH-]O)c2cc1C.[Na+]
InChIInChI=1S/C17H20N4O9P.Na/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;/h3-4,6,11-12,14,22-24H,5H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q-1;+1/t11-,12+,14-;/m0./s1
InChIKeyKQLMFJZHEOLMGL-BMZHGHOISA-N
MW478.33 g/mol
LogP-4.06
Rot. Bonds7

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

sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate (PubChem CID 87741916) has the molecular formula C17H20N4NaO9P and a molecular weight of 478.33 g/mol. Its IUPAC name is sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate
PubChem CID87741916
Molecular FormulaC17H20N4NaO9P
Molecular Weight478.33 g/mol
Exact Mass478.09
IUPAC Namesodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[CH-]O)c2cc1C.[Na+]
InChIInChI=1S/C17H20N4O9P.Na/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;/h3-4,6,11-12,14,22-24H,5H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q-1;+1/t11-,12+,14-;/m0./s1
InChIKeyKQLMFJZHEOLMGL-BMZHGHOISA-N
XLogP-4.06
TPSA208.09 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate?
The IUPAC name of 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) is sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate.
What is the SMILES notation for sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate?
The canonical SMILES for sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[CH-]O)c2cc1C.[Na+].
What is the InChIKey of sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate?
The InChIKey is KQLMFJZHEOLMGL-BMZHGHOISA-N. The full InChI is InChI=1S/C17H20N4O9P.Na/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;/h3-4,6,11-12,14,22-24H,5H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q-1;+1/t11-,12+,14-;/m0./s1.
What are the key properties of sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate?
sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate has a molecular weight of 478.33 g/mol, XLogP of -4.06, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4S)-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,4,5-trihydroxypentan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 87741916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).