[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate

C31H39N5O15 — CID 101418870

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)/c2=N\C(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H39N5O15/c1-13(2)29(43)34-28-22-27(33-12-36(28)31-26(49-19(8)42)24(47-17(6)40)21(51-31)10-45-15(4)38)35(11-32-22)30-25(48-18(7)41)23(46-16(5)39)20(50-30)9-44-14(3)37/h11-13,20-21,23-26,30-31H,9-10H2,1-8H3/b34-28+/t20-,21-,23-,24-,25-,26-,30-,31-/m1/s1
InChIKeyMUDFHKFBLVBTCQ-OIJMHJBISA-N
MW721.67 g/mol
LogP-0.04
Rot. Bonds11

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 101418870) has the molecular formula C31H39N5O15 and a molecular weight of 721.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID101418870
Molecular FormulaC31H39N5O15
Molecular Weight721.67 g/mol
Exact Mass721.24
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)/c2=N\C(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H39N5O15/c1-13(2)29(43)34-28-22-27(33-12-36(28)31-26(49-19(8)42)24(47-17(6)40)21(51-31)10-45-15(4)38)35(11-32-22)30-25(48-18(7)41)23(46-16(5)39)20(50-30)9-44-14(3)37/h11-13,20-21,23-26,30-31H,9-10H2,1-8H3/b34-28+/t20-,21-,23-,24-,25-,26-,30-,31-/m1/s1
InChIKeyMUDFHKFBLVBTCQ-OIJMHJBISA-N
XLogP-0.04
TPSA241.33 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 71733571
[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]sulfanylmethyl (2S)-2-aminopropanoate
CID 10601808
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 101418870) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)/c2=N\C(=O)C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is MUDFHKFBLVBTCQ-OIJMHJBISA-N. The full InChI is InChI=1S/C31H39N5O15/c1-13(2)29(43)34-28-22-27(33-12-36(28)31-26(49-19(8)42)24(47-17(6)40)21(51-31)10-45-15(4)38)35(11-32-22)30-25(48-18(7)41)23(46-16(5)39)20(50-30)9-44-14(3)37/h11-13,20-21,23-26,30-31H,9-10H2,1-8H3/b34-28+/t20-,21-,23-,24-,25-,26-,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 721.67 g/mol, XLogP of -0.04, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101418870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).