[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol

C63H60N10O18 — CID 157429924

IUPAC[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)C1O
InChIInChI=1S/C28H24O9.C25H23N5O5.C10H13N5O4/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)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;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-16,22-24,28H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t22-,23+,24?,28-;15?,18-,20-,23-;4-,6+,7?,10-/m000/s1
InChIKeyBQKFMFYIECMWPW-TVPYALDKSA-N
MW1245.22 g/mol
LogP4.63
Rot. Bonds16

About [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol

[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 157429924) has the molecular formula C63H60N10O18 and a molecular weight of 1245.22 g/mol. Its IUPAC name is [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol
PubChem CID157429924
Molecular FormulaC63H60N10O18
Molecular Weight1245.22 g/mol
Exact Mass1244.41
IUPAC Name[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)C1O
InChIInChI=1S/C28H24O9.C25H23N5O5.C10H13N5O4/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)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;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-16,22-24,28H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t22-,23+,24?,28-;15?,18-,20-,23-;4-,6+,7?,10-/m000/s1
InChIKeyBQKFMFYIECMWPW-TVPYALDKSA-N
XLogP4.63
TPSA385.42 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.22
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

3-[[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 44452878
2-[[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 44452898
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-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
4-[[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 44452879
[(2R,3R,4R,5R)-5-[6-amino-2-(hydroxyamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 57392789
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90668603
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-fluorobenzoate
CID 122192179
[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-4-hydroxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 401669

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol (CID 157429924) is [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol is CC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.CC1[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1cnc2c(N)ncnc21.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)C1O.
What is the InChIKey of [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BQKFMFYIECMWPW-TVPYALDKSA-N. The full InChI is InChI=1S/C28H24O9.C25H23N5O5.C10H13N5O4/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)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;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-16,22-24,28H,17H2,1H3;2-11,13-15,18,20,23H,12H2,1H3,(H2,26,27,28);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t22-,23+,24?,28-;15?,18-,20-,23-;4-,6+,7?,10-/m000/s1.
What are the key properties of [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol?
[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 1245.22 g/mol, XLogP of 4.63, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-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-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 157429924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).