[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C47H86N16O51P12S8+2 — CID 159192321

IUPAC[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1=CN([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1N.CS(=S)CO[C@@H]1C[C@H]([n+]2c(N)[nH]c(=O)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H]([n+]2cnc(N)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N5O13P3S2.C12H20N5O12P3S2.C12H24N3O13P3S2.C11H20N3O13P3S2/c1-35(34)5-26-6-2-8(17-10-9(14-4-15-10)11(18)16-12(17)13)28-7(6)3-27-32(22,23)30-33(24,25)29-31(19,20)21;1-34(33)6-25-7-2-9(17-5-16-11(13)10-12(17)15-4-14-10)27-8(7)3-26-31(21,22)29-32(23,24)28-30(18,19)20;1-7-4-15(12(16)14-11(7)13)10-3-8(24-6-33(2)32)9(26-10)5-25-30(20,21)28-31(22,23)27-29(17,18)19;1-32(31)6-23-7-4-10(14-3-2-9(12)13-11(14)15)25-8(7)5-24-29(19,20)27-30(21,22)26-28(16,17)18/h4,6-8H,2-3,5H2,1H3,(H7,13,14,15,16,18,19,20,21,22,23,24,25);4-5,7-9H,2-3,6H2,1H3,(H6,13,14,15,18,19,20,21,22,23,24);4,8-11H,3,5-6,13H2,1-2H3,(H,14,16)(H,20,21)(H,22,23)(H2,17,18,19);2-3,7-8,10H,4-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/p+2/t6-,7-,8-,35?;7-,8-,9-,34?;8-,9-,10-,11?,33?;7-,8-,10-,32?/m1111/s1
InChIKeyXFLMICCEEXORMK-YRRNOTEKSA-P
MW2319.49 g/mol
LogP-2.46
Rot. Bonds44

About [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159192321) has the molecular formula C47H86N16O51P12S8+2 and a molecular weight of 2319.49 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159192321
Molecular FormulaC47H86N16O51P12S8+2
Molecular Weight2319.49 g/mol
Exact Mass2317.92
IUPAC Name[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC1=CN([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1N.CS(=S)CO[C@@H]1C[C@H]([n+]2c(N)[nH]c(=O)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H]([n+]2cnc(N)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N5O13P3S2.C12H20N5O12P3S2.C12H24N3O13P3S2.C11H20N3O13P3S2/c1-35(34)5-26-6-2-8(17-10-9(14-4-15-10)11(18)16-12(17)13)28-7(6)3-27-32(22,23)30-33(24,25)29-31(19,20)21;1-34(33)6-25-7-2-9(17-5-16-11(13)10-12(17)15-4-14-10)27-8(7)3-26-31(21,22)29-32(23,24)28-30(18,19)20;1-7-4-15(12(16)14-11(7)13)10-3-8(24-6-33(2)32)9(26-10)5-25-30(20,21)28-31(22,23)27-29(17,18)19;1-32(31)6-23-7-4-10(14-3-2-9(12)13-11(14)15)25-8(7)5-24-29(19,20)27-30(21,22)26-28(16,17)18/h4,6-8H,2-3,5H2,1H3,(H7,13,14,15,16,18,19,20,21,22,23,24,25);4-5,7-9H,2-3,6H2,1H3,(H6,13,14,15,18,19,20,21,22,23,24);4,8-11H,3,5-6,13H2,1-2H3,(H,14,16)(H,20,21)(H,22,23)(H2,17,18,19);2-3,7-8,10H,4-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/p+2/t6-,7-,8-,35?;7-,8-,9-,34?;8-,9-,10-,11?,33?;7-,8-,10-,32?/m1111/s1
InChIKeyXFLMICCEEXORMK-YRRNOTEKSA-P
XLogP-2.46
TPSA995.30 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds44
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002319.49
LogP ≤ 5-2.46
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[hydroxy-[[(2R,3R,5R)-5-(6-hydroxy-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 170657752
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343
[hydroxy-[[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164761341
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
CID 71773956
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
CID 16741133
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
[(2R,3S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methyl hydrogen phosphate
CID 16741269
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 4523982
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159192321) is [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC1=CN([C@H]2C[C@@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C(=O)NC1N.CS(=S)CO[C@@H]1C[C@H]([n+]2c(N)[nH]c(=O)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H]([n+]2cnc(N)c3[nH]cnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CS(=S)CO[C@@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is XFLMICCEEXORMK-YRRNOTEKSA-P. The full InChI is InChI=1S/C12H20N5O13P3S2.C12H20N5O12P3S2.C12H24N3O13P3S2.C11H20N3O13P3S2/c1-35(34)5-26-6-2-8(17-10-9(14-4-15-10)11(18)16-12(17)13)28-7(6)3-27-32(22,23)30-33(24,25)29-31(19,20)21;1-34(33)6-25-7-2-9(17-5-16-11(13)10-12(17)15-4-14-10)27-8(7)3-26-31(21,22)29-32(23,24)28-30(18,19)20;1-7-4-15(12(16)14-11(7)13)10-3-8(24-6-33(2)32)9(26-10)5-25-30(20,21)28-31(22,23)27-29(17,18)19;1-32(31)6-23-7-4-10(14-3-2-9(12)13-11(14)15)25-8(7)5-24-29(19,20)27-30(21,22)26-28(16,17)18/h4,6-8H,2-3,5H2,1H3,(H7,13,14,15,16,18,19,20,21,22,23,24,25);4-5,7-9H,2-3,6H2,1H3,(H6,13,14,15,18,19,20,21,22,23,24);4,8-11H,3,5-6,13H2,1-2H3,(H,14,16)(H,20,21)(H,22,23)(H2,17,18,19);2-3,7-8,10H,4-6H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/p+2/t6-,7-,8-,35?;7-,8-,9-,34?;8-,9-,10-,11?,33?;7-,8-,10-,32?/m1111/s1.
What are the key properties of [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2319.49 g/mol, XLogP of -2.46, 44 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-5-(6-amino-5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(6-amino-7H-purin-3-ium-3-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159192321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).