2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid

C73H88N20O35 — CID 159133038

IUPAC2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1nc2c(nc(-c3ccccc3)n2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)NCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C27H30N6O11.C25H32N8O13.C21H26N6O11/c1-13(2)24(39)31-26-30-23-21(25(40)32-26)29-22(14-6-4-3-5-7-14)33(23)17-10-15(44-27(41)28-11-19(36)37)16(43-17)12-42-20(38)9-8-18(34)35;1-11(2)22(41)31-24-30-21-20(23(42)32-24)29-10-33(21)16-5-12(46-25(43)28-6-15(35)27-8-18(38)39)13(45-16)9-44-19(40)4-3-14(34)26-7-17(36)37;1-9(2)18(33)25-20-24-17-16(19(34)26-20)23-8-27(17)12-5-10(38-21(35)22-6-14(30)31)11(37-12)7-36-15(32)4-3-13(28)29/h3-7,13,15-17H,8-12H2,1-2H3,(H,28,41)(H,34,35)(H,36,37)(H2,30,31,32,39,40);10-13,16H,3-9H2,1-2H3,(H,26,34)(H,27,35)(H,28,43)(H,36,37)(H,38,39)(H2,30,31,32,41,42);8-12H,3-7H2,1-2H3,(H,22,35)(H,28,29)(H,30,31)(H2,24,25,26,33,34)/t15?,16-,17-;12?,13-,16-;10?,11-,12-/m111/s1
InChIKeyKHDFDLYFWGNUKO-HUCIVUTPSA-N
MW1805.61 g/mol
LogP-1.33
Rot. Bonds38

About 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid

2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 159133038) has the molecular formula C73H88N20O35 and a molecular weight of 1805.61 g/mol. Its IUPAC name is 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID159133038
Molecular FormulaC73H88N20O35
Molecular Weight1805.61 g/mol
Exact Mass1804.57
IUPAC Name2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1nc2c(nc(-c3ccccc3)n2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)NCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1
InChIInChI=1S/C27H30N6O11.C25H32N8O13.C21H26N6O11/c1-13(2)24(39)31-26-30-23-21(25(40)32-26)29-22(14-6-4-3-5-7-14)33(23)17-10-15(44-27(41)28-11-19(36)37)16(43-17)12-42-20(38)9-8-18(34)35;1-11(2)22(41)31-24-30-21-20(23(42)32-24)29-10-33(21)16-5-12(46-25(43)28-6-15(35)27-8-18(38)39)13(45-16)9-44-19(40)4-3-14(34)26-7-17(36)37;1-9(2)18(33)25-20-24-17-16(19(34)26-20)23-8-27(17)12-5-10(38-21(35)22-6-14(30)31)11(37-12)7-36-15(32)4-3-13(28)29/h3-7,13,15-17H,8-12H2,1-2H3,(H,28,41)(H,34,35)(H,36,37)(H2,30,31,32,39,40);10-13,16H,3-9H2,1-2H3,(H,26,34)(H,27,35)(H,28,43)(H,36,37)(H,38,39)(H2,30,31,32,41,42);8-12H,3-7H2,1-2H3,(H,22,35)(H,28,29)(H,30,31)(H2,24,25,26,33,34)/t15?,16-,17-;12?,13-,16-;10?,11-,12-/m111/s1
InChIKeyKHDFDLYFWGNUKO-HUCIVUTPSA-N
XLogP-1.33
TPSA781.59 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds38
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001805.61
LogP ≤ 5-1.33
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methyl 4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 161201898
benzyl 2-[[2-[[5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-[[2-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]ethyl]carbamoyloxy]oxolan-2-yl]methoxycarbonylamino]acetyl]amino]acetate
CID 136610371
4-[(2S,3R,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136690097
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136691182

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 159133038) is 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid is CC(C)C(=O)Nc1nc2c(nc(-c3ccccc3)n2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)NCC(=O)O)O2)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@H]2CC(OC(=O)NCC(=O)O)[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]1.
What is the InChIKey of 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is KHDFDLYFWGNUKO-HUCIVUTPSA-N. The full InChI is InChI=1S/C27H30N6O11.C25H32N8O13.C21H26N6O11/c1-13(2)24(39)31-26-30-23-21(25(40)32-26)29-22(14-6-4-3-5-7-14)33(23)17-10-15(44-27(41)28-11-19(36)37)16(43-17)12-42-20(38)9-8-18(34)35;1-11(2)22(41)31-24-30-21-20(23(42)32-24)29-10-33(21)16-5-12(46-25(43)28-6-15(35)27-8-18(38)39)13(45-16)9-44-19(40)4-3-14(34)26-7-17(36)37;1-9(2)18(33)25-20-24-17-16(19(34)26-20)23-8-27(17)12-5-10(38-21(35)22-6-14(30)31)11(37-12)7-36-15(32)4-3-13(28)29/h3-7,13,15-17H,8-12H2,1-2H3,(H,28,41)(H,34,35)(H,36,37)(H2,30,31,32,39,40);10-13,16H,3-9H2,1-2H3,(H,26,34)(H,27,35)(H,28,43)(H,36,37)(H,38,39)(H2,30,31,32,41,42);8-12H,3-7H2,1-2H3,(H,22,35)(H,28,29)(H,30,31)(H2,24,25,26,33,34)/t15?,16-,17-;12?,13-,16-;10?,11-,12-/m111/s1.
What are the key properties of 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid?
2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 1805.61 g/mol, XLogP of -1.33, 38 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2R,5R)-3-[[2-(carboxymethylamino)-2-oxoethyl]carbamoyloxy]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoyl]amino]acetic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-8-phenyl-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid;4-[[(2R,5R)-3-(carboxymethylcarbamoyloxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 159133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).