[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C26H37N9O18P3+ — CID 136626768

IUPAC[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O
InChIInChI=1S/C26H36N9O18P3/c1-10-29-19-13(21(37)30-10)28-8-34(19)23-15(36)16(45-5)11(48-23)6-46-54(39,40)52-56(43,44)53-55(41,42)47-7-12-17-18(51-26(2,3)50-17)24(49-12)35-9-33(4)14-20(35)31-25(27)32-22(14)38/h8-9,11-12,15-18,23-24,36H,6-7H2,1-5H3,(H6-,27,29,30,31,32,37,38,39,40,41,42,43,44)/p+1/t11-,12-,15+,16?,17?,18+,23-,24-/m1/s1
InChIKeyNAHBWQWVENAIDQ-XWWAMINLSA-O
MW856.55 g/mol
LogP-1.37
Rot. Bonds13

About [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 136626768) has the molecular formula C26H37N9O18P3+ and a molecular weight of 856.55 g/mol. Its IUPAC name is [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
PubChem CID136626768
Molecular FormulaC26H37N9O18P3+
Molecular Weight856.55 g/mol
Exact Mass856.15
IUPAC Name[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILESCOC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O
InChIInChI=1S/C26H36N9O18P3/c1-10-29-19-13(21(37)30-10)28-8-34(19)23-15(36)16(45-5)11(48-23)6-46-54(39,40)52-56(43,44)53-55(41,42)47-7-12-17-18(51-26(2,3)50-17)24(49-12)35-9-33(4)14-20(35)31-25(27)32-22(14)38/h8-9,11-12,15-18,23-24,36H,6-7H2,1-5H3,(H6-,27,29,30,31,32,37,38,39,40,41,42,43,44)/p+1/t11-,12-,15+,16?,17?,18+,23-,24-/m1/s1
InChIKeyNAHBWQWVENAIDQ-XWWAMINLSA-O
XLogP-1.37
TPSA359.35 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.55
LogP ≤ 5-1.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(4R,6R,6aS)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 137150195
[[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 137150186
[[(1R,2S,4R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,3R,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 136994601
[[(4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] [[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 174296139
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849825
CID 159633382
CID 159633382
[[(5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-3-[[(2R,4S,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 175617476
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153423535
[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 137169083
[(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 135600367
[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy-[hydroxy-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 137150172
CID 160639224
CID 160639224

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The IUPAC name of [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 136626768) is [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is COC1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cn(C)c4c(=O)[nH]c(N)nc43)[C@H]3OC(C)(C)OC23)O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H]1O.
What is the InChIKey of [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
The InChIKey is NAHBWQWVENAIDQ-XWWAMINLSA-O. The full InChI is InChI=1S/C26H36N9O18P3/c1-10-29-19-13(21(37)30-10)28-8-34(19)23-15(36)16(45-5)11(48-23)6-46-54(39,40)52-56(43,44)53-55(41,42)47-7-12-17-18(51-26(2,3)50-17)24(49-12)35-9-33(4)14-20(35)31-25(27)32-22(14)38/h8-9,11-12,15-18,23-24,36H,6-7H2,1-5H3,(H6-,27,29,30,31,32,37,38,39,40,41,42,43,44)/p+1/t11-,12-,15+,16?,17?,18+,23-,24-/m1/s1.
What are the key properties of [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?
[[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 856.55 g/mol, XLogP of -1.37, 13 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,6R)-4-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[(2R,4S,5R)-4-hydroxy-3-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 136626768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).