methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate

C27H34N6O12 — CID 14135913

IUPACmethyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)N[C@@H](CCc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)n12)C(=O)OC
InChIInChI=1S/C27H34N6O12/c1-12-17(9-8-16(25(38)40-6)30-27(39)41-7)33-23(37)19-22(31(5)26(33)29-12)32(11-28-19)24-21(44-15(4)36)20(43-14(3)35)18(45-24)10-42-13(2)34/h11,16,18,20-21,24H,8-10H2,1-7H3,(H,30,39)/t16-,18+,20+,21+,24+/m0/s1
InChIKeyIRVHQUPYQGKZOV-RJGKEJCXSA-N
MW634.60 g/mol
LogP-0.15
Rot. Bonds10

About methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate

methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate (PubChem CID 14135913) has the molecular formula C27H34N6O12 and a molecular weight of 634.60 g/mol. Its IUPAC name is methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
PubChem CID14135913
Molecular FormulaC27H34N6O12
Molecular Weight634.60 g/mol
Exact Mass634.22
IUPAC Namemethyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate
SMILESCOC(=O)N[C@@H](CCc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)n12)C(=O)OC
InChIInChI=1S/C27H34N6O12/c1-12-17(9-8-16(25(38)40-6)30-27(39)41-7)33-23(37)19-22(31(5)26(33)29-12)32(11-28-19)24-21(44-15(4)36)20(43-14(3)35)18(45-24)10-42-13(2)34/h11,16,18,20-21,24H,8-10H2,1-7H3,(H,30,39)/t16-,18+,20+,21+,24+/m0/s1
InChIKeyIRVHQUPYQGKZOV-RJGKEJCXSA-N
XLogP-0.15
TPSA209.88 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2S)-4-[3-[(2R,3R,4R,5R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-5-[(2,2,2-trideuterioacetyl)oxymethyl]oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoic acid
CID 102021598
[(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-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(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)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 170901982
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4,6-dichloroimidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 71752665
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-iodo-[1,2,4]triazolo[3,4-f]purin-7-yl)oxolan-2-yl]methyl acetate
CID 10674084
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(cyclopropyloxyamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87662480

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate (CID 14135913) is methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate is COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3c(ncn3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)n12)C(=O)OC.
What is the InChIKey of methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate?
The InChIKey is IRVHQUPYQGKZOV-RJGKEJCXSA-N. The full InChI is InChI=1S/C27H34N6O12/c1-12-17(9-8-16(25(38)40-6)30-27(39)41-7)33-23(37)19-22(31(5)26(33)29-12)32(11-28-19)24-21(44-15(4)36)20(43-14(3)35)18(45-24)10-42-13(2)34/h11,16,18,20-21,24H,8-10H2,1-7H3,(H,30,39)/t16-,18+,20+,21+,24+/m0/s1.
What are the key properties of methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate?
methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate has a molecular weight of 634.60 g/mol, XLogP of -0.15, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]-2-(methoxycarbonylamino)butanoate is sourced from PubChem (CID 14135913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).