[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate

C85H73N11O25 — CID 91363798

IUPAC[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCCC1OC(n2c(=O)cc(N)[nH]c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Nc1[nH]c(=O)n(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)c1N.O=C(OCC1OC(n2c(=O)[nH]c3nc[nH]c3c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N4O9.C30H26N4O9.C24H23N3O7/c36-26-22-25(33-17-32-22)34-31(40)35(26)27-24(44-30(39)20-14-8-3-9-15-20)23(43-29(38)19-12-6-2-7-13-19)21(42-27)16-41-28(37)18-10-4-1-5-11-18;31-21-24(32)33-30(39)34(25(21)35)26-23(43-29(38)19-14-8-3-9-15-19)22(42-28(37)18-12-6-2-7-13-18)20(41-26)16-40-27(36)17-10-4-1-5-11-17;1-2-16-19(33-22(29)14-9-5-3-6-10-14)20(34-23(30)15-11-7-4-8-12-15)21(32-16)27-18(28)13-17(25)26-24(27)31/h1-15,17,21,23-24,27H,16H2,(H,32,33)(H,34,40);1-15,20,22-23,26H,16,31-32H2,(H,33,39);3-13,16,19-21H,2,25H2,1H3,(H,26,31)
InChIKeyTYWIWXJOKDKZQW-UHFFFAOYSA-N
MW1648.57 g/mol
LogP6.40
Rot. Bonds22

About [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate

[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 91363798) has the molecular formula C85H73N11O25 and a molecular weight of 1648.57 g/mol. Its IUPAC name is [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID91363798
Molecular FormulaC85H73N11O25
Molecular Weight1648.57 g/mol
Exact Mass1647.48
IUPAC Name[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCCC1OC(n2c(=O)cc(N)[nH]c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Nc1[nH]c(=O)n(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)c1N.O=C(OCC1OC(n2c(=O)[nH]c3nc[nH]c3c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24N4O9.C30H26N4O9.C24H23N3O7/c36-26-22-25(33-17-32-22)34-31(40)35(26)27-24(44-30(39)20-14-8-3-9-15-20)23(43-29(38)19-12-6-2-7-13-19)21(42-27)16-41-28(37)18-10-4-1-5-11-18;31-21-24(32)33-30(39)34(25(21)35)26-23(43-29(38)19-14-8-3-9-15-19)22(42-28(37)18-12-6-2-7-13-18)20(41-26)16-40-27(36)17-10-4-1-5-11-17;1-2-16-19(33-22(29)14-9-5-3-6-10-14)20(34-23(30)15-11-7-4-8-12-15)21(32-16)27-18(28)13-17(25)26-24(27)31/h1-15,17,21,23-24,27H,16H2,(H,32,33)(H,34,40);1-15,20,22-23,26H,16,31-32H2,(H,33,39);3-13,16,19-21H,2,25H2,1H3,(H,26,31)
InChIKeyTYWIWXJOKDKZQW-UHFFFAOYSA-N
XLogP6.40
TPSA509.41 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.57
LogP ≤ 56.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxo-1H-pteridin-3-yl)oxolan-2-yl]methyl benzoate
CID 134914535
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 12043203
ethyl 1-[3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-hydroxy-6-oxopyridine-2-carboxylate
CID 54691685
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
CID 134914534
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dichloro-2-oxo-3H-imidazo[4,5-b]quinolin-1-yl)oxolan-2-yl]methyl benzoate
CID 10930509
[(2R,3R,4S,5R)-3-benzoyloxy-5-(2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 169242858
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
CID 99688936
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate
CID 137288891
2-[1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetic acid
CID 54567227

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate (CID 91363798) is [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate is CCC1OC(n2c(=O)cc(N)[nH]c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.Nc1[nH]c(=O)n(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)c1N.O=C(OCC1OC(n2c(=O)[nH]c3nc[nH]c3c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is TYWIWXJOKDKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O9.C30H26N4O9.C24H23N3O7/c36-26-22-25(33-17-32-22)34-31(40)35(26)27-24(44-30(39)20-14-8-3-9-15-20)23(43-29(38)19-12-6-2-7-13-19)21(42-27)16-41-28(37)18-10-4-1-5-11-18;31-21-24(32)33-30(39)34(25(21)35)26-23(43-29(38)19-14-8-3-9-15-19)22(42-28(37)18-12-6-2-7-13-18)20(41-26)16-40-27(36)17-10-4-1-5-11-17;1-2-16-19(33-22(29)14-9-5-3-6-10-14)20(34-23(30)15-11-7-4-8-12-15)21(32-16)27-18(28)13-17(25)26-24(27)31/h1-15,17,21,23-24,27H,16H2,(H,32,33)(H,34,40);1-15,20,22-23,26H,16,31-32H2,(H,33,39);3-13,16,19-21H,2,25H2,1H3,(H,26,31).
What are the key properties of [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate?
[5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 1648.57 g/mol, XLogP of 6.40, 22 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-2,4-dioxo-1H-pyrimidin-3-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate;[3,4-dibenzoyloxy-5-(5,6-diamino-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl benzoate;[3,4-dibenzoyloxy-5-(2,6-dioxo-3,7-dihydropurin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 91363798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).