[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate

C118H163N35O43 — CID 159871455

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O[C@@H]1CO.[2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O.[2H]OC.[2H]OC.[2H]OC.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1OC(C)=O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N5O7.C18H23N5O6.2C16H21N5O6.2C16H21N5O5.C15H21N5O5.3CH4O/c1-9(25)28-14-12(5-24)30-18(15(14)29-10(2)26)23-8-21-13-16(19-7-20-17(13)23)22-11-3-4-27-6-11;1-9-14(28-10(2)24)15(29-11(3)25)18(27-9)23-8-21-13-16(19-7-20-17(13)23)22-12-4-5-26-6-12;1-8(23)26-13-10(4-22)27-16(12(13)24)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8(23)26-13-12(24)10(4-22)27-16(13)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8-13(26-9(2)22)12(23)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-8-12(23)13(26-9(2)22)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8;3*1-2/h7-8,11-12,14-15,18,24H,3-6H2,1-2H3,(H,19,20,22);7-9,12,14-15,18H,4-6H2,1-3H3,(H,19,20,22);2*6-7,9-10,12-13,16,22,24H,2-5H2,1H3,(H,17,18,20);2*6-8,10,12-13,16,23H,3-5H2,1-2H3,(H,17,18,20);6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19);3*2H,1H3/t11-,12-,14-,15-,18-;9-,12-,14-,15-,18-;2*9-,10-,12-,13-,16-;2*8-,10-,12-,13-,16-;8-,9-,11-,12-,15-;;;/m1111111.../s1/i;1T;;;2*1T;1TD;3*2D/t;m;;;2m;1?,8-,9-,11-,12-,15-;;;
InChIKeyNSKBWBJCECNPID-GEQNCLJPSA-N
MW2771.86 g/mol
LogP-2.40
Rot. Bonds38

About [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate (PubChem CID 159871455) has the molecular formula C118H163N35O43 and a molecular weight of 2771.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate
PubChem CID159871455
Molecular FormulaC118H163N35O43
Molecular Weight2771.86 g/mol
Exact Mass2770.22
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O[C@@H]1CO.[2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O.[2H]OC.[2H]OC.[2H]OC.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1OC(C)=O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H23N5O7.C18H23N5O6.2C16H21N5O6.2C16H21N5O5.C15H21N5O5.3CH4O/c1-9(25)28-14-12(5-24)30-18(15(14)29-10(2)26)23-8-21-13-16(19-7-20-17(13)23)22-11-3-4-27-6-11;1-9-14(28-10(2)24)15(29-11(3)25)18(27-9)23-8-21-13-16(19-7-20-17(13)23)22-12-4-5-26-6-12;1-8(23)26-13-10(4-22)27-16(12(13)24)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8(23)26-13-12(24)10(4-22)27-16(13)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8-13(26-9(2)22)12(23)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-8-12(23)13(26-9(2)22)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8;3*1-2/h7-8,11-12,14-15,18,24H,3-6H2,1-2H3,(H,19,20,22);7-9,12,14-15,18H,4-6H2,1-3H3,(H,19,20,22);2*6-7,9-10,12-13,16,22,24H,2-5H2,1H3,(H,17,18,20);2*6-8,10,12-13,16,23H,3-5H2,1-2H3,(H,17,18,20);6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19);3*2H,1H3/t11-,12-,14-,15-,18-;9-,12-,14-,15-,18-;2*9-,10-,12-,13-,16-;2*8-,10-,12-,13-,16-;8-,9-,11-,12-,15-;;;/m1111111.../s1/i;1T;;;2*1T;1TD;3*2D/t;m;;;2m;1?,8-,9-,11-,12-,15-;;;
InChIKeyNSKBWBJCECNPID-GEQNCLJPSA-N
XLogP-2.40
TPSA981.02 Ų
H-Bond Donors19
H-Bond Acceptors78
Rotatable Bonds38
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002771.86
LogP ≤ 5-2.40
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1078

Analyze [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
[3,4-diacetyloxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate;2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 157488141
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
[(2R,3R,4R)-3,4-diacetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 91176538
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 59069998
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate (CID 159871455) is [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21.CC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)O[C@@H]1CO.[2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O.[2H]OC.[2H]OC.[2H]OC.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1OC(C)=O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1O.[3H]C[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate?
The InChIKey is NSKBWBJCECNPID-GEQNCLJPSA-N. The full InChI is InChI=1S/C18H23N5O7.C18H23N5O6.2C16H21N5O6.2C16H21N5O5.C15H21N5O5.3CH4O/c1-9(25)28-14-12(5-24)30-18(15(14)29-10(2)26)23-8-21-13-16(19-7-20-17(13)23)22-11-3-4-27-6-11;1-9-14(28-10(2)24)15(29-11(3)25)18(27-9)23-8-21-13-16(19-7-20-17(13)23)22-12-4-5-26-6-12;1-8(23)26-13-10(4-22)27-16(12(13)24)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8(23)26-13-12(24)10(4-22)27-16(13)21-7-19-11-14(17-6-18-15(11)21)20-9-2-3-25-5-9;1-8-13(26-9(2)22)12(23)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-8-12(23)13(26-9(2)22)16(25-8)21-7-19-11-14(17-6-18-15(11)21)20-10-3-4-24-5-10;1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8;3*1-2/h7-8,11-12,14-15,18,24H,3-6H2,1-2H3,(H,19,20,22);7-9,12,14-15,18H,4-6H2,1-3H3,(H,19,20,22);2*6-7,9-10,12-13,16,22,24H,2-5H2,1H3,(H,17,18,20);2*6-8,10,12-13,16,23H,3-5H2,1-2H3,(H,17,18,20);6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19);3*2H,1H3/t11-,12-,14-,15-,18-;9-,12-,14-,15-,18-;2*9-,10-,12-,13-,16-;2*8-,10-,12-,13-,16-;8-,9-,11-,12-,15-;;;/m1111111.../s1/i;1T;;;2*1T;1TD;3*2D/t;m;;;2m;1?,8-,9-,11-,12-,15-;;;.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate has a molecular weight of 2771.86 g/mol, XLogP of -2.40, 38 rotatable bonds, 19 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 159871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).