[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate

C63H62N10O15 — CID 123834508

IUPAC[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate
SMILESCC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.CC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)[C@@H]1O.C[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O7.C25H23N5O5.C11H15N5O3/c1-18-23(33-26(29)20-13-7-3-8-14-20)24(34-27(30)21-15-9-4-10-16-21)22(32-18)17-31-25(28)19-11-5-2-6-12-19;1-15-20(35-25(32)17-10-6-3-7-11-17)18(12-33-24(31)16-8-4-2-5-9-16)34-23(15)30-14-29-19-21(26)27-13-28-22(19)30;1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-16,18,22-24H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t18-,22+,23?,24-;15?,18-,20-,23-;5-,7+,8?,11-/m100/s1
InChIKeyJFXQKQURTNINQA-RGCHGUOQSA-N
MW1199.24 g/mol
LogP6.54
Rot. Bonds15

About [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate

[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate (PubChem CID 123834508) has the molecular formula C63H62N10O15 and a molecular weight of 1199.24 g/mol. Its IUPAC name is [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate
PubChem CID123834508
Molecular FormulaC63H62N10O15
Molecular Weight1199.24 g/mol
Exact Mass1198.44
IUPAC Name[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate
SMILESCC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.CC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)[C@@H]1O.C[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O7.C25H23N5O5.C11H15N5O3/c1-18-23(33-26(29)20-13-7-3-8-14-20)24(34-27(30)21-15-9-4-10-16-21)22(32-18)17-31-25(28)19-11-5-2-6-12-19;1-15-20(35-25(32)17-10-6-3-7-11-17)18(12-33-24(31)16-8-4-2-5-9-16)34-23(15)30-14-29-19-21(26)27-13-28-22(19)30;1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-16,18,22-24H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t18-,22+,23?,24-;15?,18-,20-,23-;5-,7+,8?,11-/m100/s1
InChIKeyJFXQKQURTNINQA-RGCHGUOQSA-N
XLogP6.54
TPSA338.89 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.24
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

BzATP
CID 115205
4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-benzoic acid tert-butyl ester
CID 15036668
5'-Benzoylphosphoadenosine
CID 441016
[5-[6-(Dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 3291948
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-phenylbenzoate
CID 44353592
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
[(1R,3R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166630302
[(1R,3R,6R,8R,9R,10R,12S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12-(benzoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl benzoate
CID 166633643
Benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester
CID 2999063
dBzATP
CID 5311061
Benzoic acid 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester
CID 515618
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 13964211

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate (CID 123834508) is [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate is CC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.CC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C(O)[C@@H]1O.C[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate?
The InChIKey is JFXQKQURTNINQA-RGCHGUOQSA-N. The full InChI is InChI=1S/C27H24O7.C25H23N5O5.C11H15N5O3/c1-18-23(33-26(29)20-13-7-3-8-14-20)24(34-27(30)21-15-9-4-10-16-21)22(32-18)17-31-25(28)19-11-5-2-6-12-19;1-15-20(35-25(32)17-10-6-3-7-11-17)18(12-33-24(31)16-8-4-2-5-9-16)34-23(15)30-14-29-19-21(26)27-13-28-22(19)30;1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-16,18,22-24H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t18-,22+,23?,24-;15?,18-,20-,23-;5-,7+,8?,11-/m100/s1.
What are the key properties of [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate?
[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate has a molecular weight of 1199.24 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 123834508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).