2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide

C119H123N25O29 — CID 157146664

IUPAC2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide
SMILESC.C.C.C.C.Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1OC(=O)c1ccccc1)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.[2H]C([3H])OC1COC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8.C25H23N5O6.C24H21N5O6.C17H17N5O5.C10H13N5O4.5CH4/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-31(51-38(47)27-19-11-4-12-20-27)30(50-37(46)26-17-9-3-10-18-26)28(21-48-35)49-36(45)25-15-7-2-8-16-25;1-34-17-12-35-24(19(31)20(17)36-25(33)16-10-6-3-7-11-16)30-14-28-18-21(26-13-27-22(18)30)29-23(32)15-8-4-2-5-9-15;30-16-11-34-23(19(18(16)31)35-24(33)15-9-5-2-6-10-15)29-13-27-17-20(25-12-26-21(17)29)28-22(32)14-7-3-1-4-8-14;23-10-6-27-17(13(25)12(10)24)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10;;;;;/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44);2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,23,30-31H,11H2,(H,25,26,28,32);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*1H4/i;1TD;;;;;;;;
InChIKeyAKTZAOZQHWUJNH-ZPKIUYOMSA-N
MW2370.45 g/mol
LogP9.94
Rot. Bonds25

About 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide

2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide (PubChem CID 157146664) has the molecular formula C119H123N25O29 and a molecular weight of 2370.45 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide
PubChem CID157146664
Molecular FormulaC119H123N25O29
Molecular Weight2370.45 g/mol
Exact Mass2368.91
IUPAC Name2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide
SMILESC.C.C.C.C.Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1OC(=O)c1ccccc1)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.[2H]C([3H])OC1COC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8.C25H23N5O6.C24H21N5O6.C17H17N5O5.C10H13N5O4.5CH4/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-31(51-38(47)27-19-11-4-12-20-27)30(50-37(46)26-17-9-3-10-18-26)28(21-48-35)49-36(45)25-15-7-2-8-16-25;1-34-17-12-35-24(19(31)20(17)36-25(33)16-10-6-3-7-11-16)30-14-28-18-21(26-13-27-22(18)30)29-23(32)15-8-4-2-5-9-15;30-16-11-34-23(19(18(16)31)35-24(33)15-9-5-2-6-10-15)29-13-27-17-20(25-12-26-21(17)29)28-22(32)14-7-3-1-4-8-14;23-10-6-27-17(13(25)12(10)24)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10;;;;;/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44);2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,23,30-31H,11H2,(H,25,26,28,32);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*1H4/i;1TD;;;;;;;;
InChIKeyAKTZAOZQHWUJNH-ZPKIUYOMSA-N
XLogP9.94
TPSA729.37 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds25
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002370.45
LogP ≤ 59.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide with MolForge

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Related Compounds

N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 56661911
Benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester
CID 2999063
methyl (1R)-1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-2-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 56666048
methyl (1R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-1-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate;methyl 2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethoxycarbonylamino)purin-9-yl]oxolan-2-yl]methyl]-5-ethoxy-1-methyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 73345250
N6-Dibenzoyladenosine 2',3'-Dibenzoate
CID 11479468
N-Benzoyl-2'-deoxyadenosine 3'-benzoate
CID 103898
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(dibenzoylamino)-2-fluoropurin-9-yl]oxolan-2-yl]methyl benzoate
CID 11984339
[(2R,3R,4R,5R)-5-(6-benzamido-2-fluoropurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 70824799
[(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxy-2-fluorooxolan-2-yl]methyl benzoate
CID 71010993
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorophenyl)methylamino]oxymethyl]-4-hydroxyoxolan-3-yl] 4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyamino]methyl]benzoate
CID 88076494
[(2R,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-5-(difluoromethyl)-5-[hydroxy(phenyl)methyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 118294243
N-[9-[(2R,3R,4S,5R)-5-[[(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 140552355

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide?
The IUPAC name of 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide (CID 157146664) is 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide.
What is the SMILES notation for 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide?
The canonical SMILES for 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide is C.C.C.C.C.Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(O)C(O)C1OC(=O)c1ccccc1)c1ccccc1.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.[2H]C([3H])OC1COC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide?
The InChIKey is AKTZAOZQHWUJNH-ZPKIUYOMSA-N. The full InChI is InChI=1S/C38H29N5O8.C25H23N5O6.C24H21N5O6.C17H17N5O5.C10H13N5O4.5CH4/c44-34(24-13-5-1-6-14-24)42-32-29-33(40-22-39-32)43(23-41-29)35-31(51-38(47)27-19-11-4-12-20-27)30(50-37(46)26-17-9-3-10-18-26)28(21-48-35)49-36(45)25-15-7-2-8-16-25;1-34-17-12-35-24(19(31)20(17)36-25(33)16-10-6-3-7-11-16)30-14-28-18-21(26-13-27-22(18)30)29-23(32)15-8-4-2-5-9-15;30-16-11-34-23(19(18(16)31)35-24(33)15-9-5-2-6-10-15)29-13-27-17-20(25-12-26-21(17)29)28-22(32)14-7-3-1-4-8-14;23-10-6-27-17(13(25)12(10)24)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(16)1-19-10;;;;;/h1-20,22-23,28,30-31,35H,21H2,(H,39,40,42,44);2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,23,30-31H,11H2,(H,25,26,28,32);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);5*1H4/i;1TD;;;;;;;;.
What are the key properties of 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide?
2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide has a molecular weight of 2370.45 g/mol, XLogP of 9.94, 25 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)oxane-3,4,5-triol;[2-(6-benzamidopurin-9-yl)-5-[deuterio(tritio)methoxy]-3-hydroxyoxan-4-yl] benzoate;[6-(6-benzamidopurin-9-yl)-4,5-dibenzoyloxyoxan-3-yl] benzoate;[2-(6-benzamidopurin-9-yl)-4,5-dihydroxyoxan-3-yl] benzoate;methane;N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide is sourced from PubChem (CID 157146664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).