[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

C12H17N3O7PS+ — CID 122592691

IUPAC[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCn1c[n+]([C@@H]2OC(COP(=O)(O)O)C(O)[C@H]2O)c2[nH]ccc(=S)c21
InChIInChI=1S/C12H16N3O7PS/c1-14-5-15(11-8(14)7(24)2-3-13-11)12-10(17)9(16)6(22-12)4-21-23(18,19)20/h2-3,5-6,9-10,12,16-17H,4H2,1H3,(H2-,13,18,19,20,24)/p+1/t6?,9?,10-,12-/m1/s1
InChIKeyUOIVALMGJZYRAF-DPEMWLNOSA-O
MW378.32 g/mol
LogP-0.75
Rot. Bonds4

About [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 122592691) has the molecular formula C12H17N3O7PS+ and a molecular weight of 378.32 g/mol. Its IUPAC name is [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID122592691
Molecular FormulaC12H17N3O7PS+
Molecular Weight378.32 g/mol
Exact Mass378.05
IUPAC Name[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCn1c[n+]([C@@H]2OC(COP(=O)(O)O)C(O)[C@H]2O)c2[nH]ccc(=S)c21
InChIInChI=1S/C12H16N3O7PS/c1-14-5-15(11-8(14)7(24)2-3-13-11)12-10(17)9(16)6(22-12)4-21-23(18,19)20/h2-3,5-6,9-10,12,16-17H,4H2,1H3,(H2-,13,18,19,20,24)/p+1/t6?,9?,10-,12-/m1/s1
InChIKeyUOIVALMGJZYRAF-DPEMWLNOSA-O
XLogP-0.75
TPSA141.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate
CID 10363021
[(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137169125
[5-[7-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-1-methylimidazo[4,5-b]pyridin-3-ium-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 158485102
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162321384
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 137136090
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 122592691) is [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is Cn1c[n+]([C@@H]2OC(COP(=O)(O)O)C(O)[C@H]2O)c2[nH]ccc(=S)c21.
What is the InChIKey of [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UOIVALMGJZYRAF-DPEMWLNOSA-O. The full InChI is InChI=1S/C12H16N3O7PS/c1-14-5-15(11-8(14)7(24)2-3-13-11)12-10(17)9(16)6(22-12)4-21-23(18,19)20/h2-3,5-6,9-10,12,16-17H,4H2,1H3,(H2-,13,18,19,20,24)/p+1/t6?,9?,10-,12-/m1/s1.
What are the key properties of [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 378.32 g/mol, XLogP of -0.75, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122592691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).