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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate

C128H111N25O31 — CID 158697830

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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OC1C(O)C(O)COC1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)c1ccccc1.O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2C1OCC(O)C(O)C1O.[2H]C([3H])OC1COC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8.C31H25N5O7.C25H23N5O6.C24H21N5O6.C10H13N5O4/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;37-22-16-42-30(25(24(22)38)43-31(41)21-14-8-3-9-15-21)35-18-34-23-26(35)32-17-33-27(23)36(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20;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;30-16-11-35-24(19(32)18(16)31)28-13-27-17-20(28)25-12-26-21(17)29(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15;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);1-15,17-18,22,24-25,30,37-38H,16H2;2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,24,30-32H,11H2;2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/i;;1TD;;
InChIKeyIHDYBTWEMMKMQL-XXFXCNLBSA-N
MW2498.45 g/mol
LogP9.23
Rot. Bonds27

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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate

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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate (PubChem CID 158697830) has the molecular formula C128H111N25O31 and a molecular weight of 2498.45 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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate.

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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
PubChem CID158697830
Molecular FormulaC128H111N25O31
Molecular Weight2498.45 g/mol
Exact Mass2496.80
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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OC1C(O)C(O)COC1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)c1ccccc1.O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2C1OCC(O)C(O)C1O.[2H]C([3H])OC1COC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H29N5O8.C31H25N5O7.C25H23N5O6.C24H21N5O6.C10H13N5O4/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;37-22-16-42-30(25(24(22)38)43-31(41)21-14-8-3-9-15-21)35-18-34-23-26(35)32-17-33-27(23)36(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20;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;30-16-11-35-24(19(32)18(16)31)28-13-27-17-20(28)25-12-26-21(17)29(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15;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);1-15,17-18,22,24-25,30,37-38H,16H2;2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,24,30-32H,11H2;2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/i;;1TD;;
InChIKeyIHDYBTWEMMKMQL-XXFXCNLBSA-N
XLogP9.23
TPSA745.93 Ų
H-Bond Donors12
H-Bond Acceptors52
Rotatable Bonds27
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002498.45
LogP ≤ 59.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[5-[6-(Dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 3291948
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

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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate (CID 158697830) 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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate.
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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate is Nc1ncnc2c1ncn2C1OCC(O)C(O)C1O.O=C(Nc1ncnc2c1ncn2C1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.O=C(OC1C(O)C(O)COC1n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21)c1ccccc1.O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1ncn2C1OCC(O)C(O)C1O.[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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
The InChIKey is IHDYBTWEMMKMQL-XXFXCNLBSA-N. The full InChI is InChI=1S/C38H29N5O8.C31H25N5O7.C25H23N5O6.C24H21N5O6.C10H13N5O4/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;37-22-16-42-30(25(24(22)38)43-31(41)21-14-8-3-9-15-21)35-18-34-23-26(35)32-17-33-27(23)36(28(39)19-10-4-1-5-11-19)29(40)20-12-6-2-7-13-20;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;30-16-11-35-24(19(32)18(16)31)28-13-27-17-20(28)25-12-26-21(17)29(22(33)14-7-3-1-4-8-14)23(34)15-9-5-2-6-10-15;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);1-15,17-18,22,24-25,30,37-38H,16H2;2-11,13-14,17,19-20,24,31H,12H2,1H3,(H,26,27,29,32);1-10,12-13,16,18-19,24,30-32H,11H2;2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate?
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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate has a molecular weight of 2498.45 g/mol, XLogP of 9.23, 27 rotatable bonds, 12 hydrogen bond donors, and 52 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;N-benzoyl-N-[9-(3,4,5-trihydroxyoxan-2-yl)purin-6-yl]benzamide;[2-[6-(dibenzoylamino)purin-9-yl]-4,5-dihydroxyoxan-3-yl] benzoate is sourced from PubChem (CID 158697830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).