[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

C18H23N3O9P+ — CID 138393344

IUPAC[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2cc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIInChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H3,20,25,26,27,28,29)/p+1/t13-,14+,15-/m0/s1
InChIKeyQRLRYYXONWKHEI-ZNMIVQPWSA-O
MW456.37 g/mol
LogP-1.53
Rot. Bonds7

About [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate

[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate (PubChem CID 138393344) has the molecular formula C18H23N3O9P+ and a molecular weight of 456.37 g/mol. Its IUPAC name is [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
PubChem CID138393344
Molecular FormulaC18H23N3O9P+
Molecular Weight456.37 g/mol
Exact Mass456.12
IUPAC Name[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILESCc1cc2cc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C
InChIInChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H3,20,25,26,27,28,29)/p+1/t13-,14+,15-/m0/s1
InChIKeyQRLRYYXONWKHEI-ZNMIVQPWSA-O
XLogP-1.53
TPSA197.05 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 5-1.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate 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 [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate (CID 138393344) is [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate is Cc1cc2cc3c(=O)[nH]c(=O)[nH]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.
What is the InChIKey of [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
The InChIKey is QRLRYYXONWKHEI-ZNMIVQPWSA-O. The full InChI is InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H3,20,25,26,27,28,29)/p+1/t13-,14+,15-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate?
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate has a molecular weight of 456.37 g/mol, XLogP of -1.53, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-pyrimido[4,5-b]quinolin-10-ium-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate is sourced from PubChem (CID 138393344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).