[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C82H109N20O70P15 — CID 159149355

IUPAC[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ccc(C2OC3[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n4cnc5c(=O)[nH]c(C)nc54)[C@H]3O2)cc1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC(c4ccccc4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OCO[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C19H23N4O14P3.C18H21N4O14P3.C17H25N4O14P3.C16H23N4O14P3.C12H17N4O14P3/c1-9-3-5-11(6-4-9)19-34-14-12(7-32-39(28,29)37-40(30,31)36-38(25,26)27)33-18(15(14)35-19)23-8-20-13-16(23)21-10(2)22-17(13)24;1-9-20-15-12(16(23)21-9)19-8-22(15)17-14-13(33-18(34-14)10-5-3-2-4-6-10)11(32-17)7-31-38(27,28)36-39(29,30)35-37(24,25)26;1-9-19-14-11(15(22)20-9)18-8-21(14)16-13-12(32-17(33-13)5-3-2-4-6-17)10(31-16)7-30-37(26,27)35-38(28,29)34-36(23,24)25;1-8-18-13-10(14(21)19-8)17-7-20(13)15-12-11(31-16(32-12)4-2-3-5-16)9(30-15)6-29-36(25,26)34-37(27,28)33-35(22,23)24;1-5-14-10-7(11(17)15-5)13-3-16(10)12-9-8(25-4-26-9)6(28-12)2-27-32(21,22)30-33(23,24)29-31(18,19)20/h3-6,8,12,14-15,18-19H,7H2,1-2H3,(H,28,29)(H,30,31)(H,21,22,24)(H2,25,26,27);2-6,8,11,13-14,17-18H,7H2,1H3,(H,27,28)(H,29,30)(H,20,21,23)(H2,24,25,26);8,10,12-13,16H,2-7H2,1H3,(H,26,27)(H,28,29)(H,19,20,22)(H2,23,24,25);7,9,11-12,15H,2-6H2,1H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24);3,6,8-9,12H,2,4H2,1H3,(H,21,22)(H,23,24)(H,14,15,17)(H2,18,19,20)/t12-,14?,15+,18-,19?;11-,13?,14+,17-,18?;10-,12?,13+,16-;9-,11?,12+,15-;6-,8?,9+,12-/m11111/s1
InChIKeyKJBTVWSZILUSHD-KXJHTBAOSA-N
MW2959.45 g/mol
LogP3.86
Rot. Bonds42

About [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159149355) has the molecular formula C82H109N20O70P15 and a molecular weight of 2959.45 g/mol. Its IUPAC name is [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID159149355
Molecular FormulaC82H109N20O70P15
Molecular Weight2959.45 g/mol
Exact Mass2958.16
IUPAC Name[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1ccc(C2OC3[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n4cnc5c(=O)[nH]c(C)nc54)[C@H]3O2)cc1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC(c4ccccc4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OCO[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C19H23N4O14P3.C18H21N4O14P3.C17H25N4O14P3.C16H23N4O14P3.C12H17N4O14P3/c1-9-3-5-11(6-4-9)19-34-14-12(7-32-39(28,29)37-40(30,31)36-38(25,26)27)33-18(15(14)35-19)23-8-20-13-16(23)21-10(2)22-17(13)24;1-9-20-15-12(16(23)21-9)19-8-22(15)17-14-13(33-18(34-14)10-5-3-2-4-6-10)11(32-17)7-31-38(27,28)36-39(29,30)35-37(24,25)26;1-9-19-14-11(15(22)20-9)18-8-21(14)16-13-12(32-17(33-13)5-3-2-4-6-17)10(31-16)7-30-37(26,27)35-38(28,29)34-36(23,24)25;1-8-18-13-10(14(21)19-8)17-7-20(13)15-12-11(31-16(32-12)4-2-3-5-16)9(30-15)6-29-36(25,26)34-37(27,28)33-35(22,23)24;1-5-14-10-7(11(17)15-5)13-3-16(10)12-9-8(25-4-26-9)6(28-12)2-27-32(21,22)30-33(23,24)29-31(18,19)20/h3-6,8,12,14-15,18-19H,7H2,1-2H3,(H,28,29)(H,30,31)(H,21,22,24)(H2,25,26,27);2-6,8,11,13-14,17-18H,7H2,1H3,(H,27,28)(H,29,30)(H,20,21,23)(H2,24,25,26);8,10,12-13,16H,2-7H2,1H3,(H,26,27)(H,28,29)(H,19,20,22)(H2,23,24,25);7,9,11-12,15H,2-6H2,1H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24);3,6,8-9,12H,2,4H2,1H3,(H,21,22)(H,23,24)(H,14,15,17)(H2,18,19,20)/t12-,14?,15+,18-,19?;11-,13?,14+,17-,18?;10-,12?,13+,16-;9-,11?,12+,15-;6-,8?,9+,12-/m11111/s1
InChIKeyKJBTVWSZILUSHD-KXJHTBAOSA-N
XLogP3.86
TPSA1255.40 Ų
H-Bond Donors25
H-Bond Acceptors65
Rotatable Bonds42
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002959.45
LogP ≤ 53.86
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

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

Analyze [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162054378
[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136996904
[[(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,4S,5R)-3-hydroxy-4-methoxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 137046122
[[(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,3S,5R)-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)-4-prop-1-ynyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163630272
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873669
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874573
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159149355) is [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1ccc(C2OC3[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n4cnc5c(=O)[nH]c(C)nc54)[C@H]3O2)cc1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC(c4ccccc4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(CCCCC4)O[C@@H]32)c(=O)[nH]1.Cc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OCO[C@@H]32)c(=O)[nH]1.
What is the InChIKey of [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KJBTVWSZILUSHD-KXJHTBAOSA-N. The full InChI is InChI=1S/C19H23N4O14P3.C18H21N4O14P3.C17H25N4O14P3.C16H23N4O14P3.C12H17N4O14P3/c1-9-3-5-11(6-4-9)19-34-14-12(7-32-39(28,29)37-40(30,31)36-38(25,26)27)33-18(15(14)35-19)23-8-20-13-16(23)21-10(2)22-17(13)24;1-9-20-15-12(16(23)21-9)19-8-22(15)17-14-13(33-18(34-14)10-5-3-2-4-6-10)11(32-17)7-31-38(27,28)36-39(29,30)35-37(24,25)26;1-9-19-14-11(15(22)20-9)18-8-21(14)16-13-12(32-17(33-13)5-3-2-4-6-17)10(31-16)7-30-37(26,27)35-38(28,29)34-36(23,24)25;1-8-18-13-10(14(21)19-8)17-7-20(13)15-12-11(31-16(32-12)4-2-3-5-16)9(30-15)6-29-36(25,26)34-37(27,28)33-35(22,23)24;1-5-14-10-7(11(17)15-5)13-3-16(10)12-9-8(25-4-26-9)6(28-12)2-27-32(21,22)30-33(23,24)29-31(18,19)20/h3-6,8,12,14-15,18-19H,7H2,1-2H3,(H,28,29)(H,30,31)(H,21,22,24)(H2,25,26,27);2-6,8,11,13-14,17-18H,7H2,1H3,(H,27,28)(H,29,30)(H,20,21,23)(H2,24,25,26);8,10,12-13,16H,2-7H2,1H3,(H,26,27)(H,28,29)(H,19,20,22)(H2,23,24,25);7,9,11-12,15H,2-6H2,1H3,(H,25,26)(H,27,28)(H,18,19,21)(H2,22,23,24);3,6,8-9,12H,2,4H2,1H3,(H,21,22)(H,23,24)(H,14,15,17)(H2,18,19,20)/t12-,14?,15+,18-,19?;11-,13?,14+,17-,18?;10-,12?,13+,16-;9-,11?,12+,15-;6-,8?,9+,12-/m11111/s1.
What are the key properties of [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2959.45 g/mol, XLogP of 3.86, 42 rotatable bonds, 25 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-(4-methylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(3aS,4R,6R)-4-(2-methyl-6-oxo-1H-purin-9-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159149355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).