(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

C26H32N6O12 — CID 102021598

IUPAC(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)n4c(CC[C@H](NC(=O)OC)C(=O)O)c(C)nc4n(C)c32)[C@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C26H32N6O12/c1-11-16(8-7-15(24(37)38)29-26(39)40-6)32-22(36)18-21(30(5)25(32)28-11)31(10-27-18)23-20(43-14(4)35)19(42-13(3)34)17(44-23)9-41-12(2)33/h10,15,17,19-20,23H,7-9H2,1-6H3,(H,29,39)(H,37,38)/t15-,17+,19+,20+,23+/m0/s1/i2D3,3D3,4D3
InChIKeyYAEGXDZEYYEVBA-ZQLBZYPXSA-N
MW629.63 g/mol
LogP-0.24
Rot. Bonds13

About (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

(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 (PubChem CID 102021598) has the molecular formula C26H32N6O12 and a molecular weight of 629.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102021598
Molecular FormulaC26H32N6O12
Molecular Weight629.63 g/mol
Exact Mass629.26
IUPAC Name(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
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)n4c(CC[C@H](NC(=O)OC)C(=O)O)c(C)nc4n(C)c32)[C@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C26H32N6O12/c1-11-16(8-7-15(24(37)38)29-26(39)40-6)32-22(36)18-21(30(5)25(32)28-11)31(10-27-18)23-20(43-14(4)35)19(42-13(3)34)17(44-23)9-41-12(2)33/h10,15,17,19-20,23H,7-9H2,1-6H3,(H,29,39)(H,37,38)/t15-,17+,19+,20+,23+/m0/s1/i2D3,3D3,4D3
InChIKeyYAEGXDZEYYEVBA-ZQLBZYPXSA-N
XLogP-0.24
TPSA220.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]butanoic acid
CID 90658812
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 177270370
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
CID 176801419
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 21177237
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(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,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 170901982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)n4c(CC[C@H](NC(=O)OC)C(=O)O)c(C)nc4n(C)c32)[C@H](OC(=O)C([2H])([2H])[2H])[C@@H]1OC(=O)C([2H])([2H])[2H].
What is the InChIKey of (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?
The InChIKey is YAEGXDZEYYEVBA-ZQLBZYPXSA-N. The full InChI is InChI=1S/C26H32N6O12/c1-11-16(8-7-15(24(37)38)29-26(39)40-6)32-22(36)18-21(30(5)25(32)28-11)31(10-27-18)23-20(43-14(4)35)19(42-13(3)34)17(44-23)9-41-12(2)33/h10,15,17,19-20,23H,7-9H2,1-6H3,(H,29,39)(H,37,38)/t15-,17+,19+,20+,23+/m0/s1/i2D3,3D3,4D3.
What are the key properties of (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?
(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 has a molecular weight of 629.63 g/mol, XLogP of -0.24, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102021598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).