bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate

C26H36N6O8S2 — CID 70690680

IUPACbis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
SMILESNc1ccn([C@@H]2CS[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)n1
InChIInChI=1S/C26H36N6O8S2/c27-17-9-11-31(25(35)29-17)19-15-41-23(39-19)13-37-21(33)7-5-3-1-2-4-6-8-22(34)38-14-24-40-20(16-42-24)32-12-10-18(28)30-26(32)36/h9-12,19-20,23-24H,1-8,13-16H2,(H2,27,29,35)(H2,28,30,36)/t19-,20-,23+,24+/m0/s1
InChIKeyXSIBCRFZGTXUQG-UWXQAFAOSA-N
MW624.74 g/mol
LogP2.05
Rot. Bonds15

About bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate

bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate (PubChem CID 70690680) has the molecular formula C26H36N6O8S2 and a molecular weight of 624.74 g/mol. Its IUPAC name is bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate.

Molecular Properties

Compound Namebis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
PubChem CID70690680
Molecular FormulaC26H36N6O8S2
Molecular Weight624.74 g/mol
Exact Mass624.20
IUPAC Namebis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
SMILESNc1ccn([C@@H]2CS[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)n1
InChIInChI=1S/C26H36N6O8S2/c27-17-9-11-31(25(35)29-17)19-15-41-23(39-19)13-37-21(33)7-5-3-1-2-4-6-8-22(34)38-14-24-40-20(16-42-24)32-12-10-18(28)30-26(32)36/h9-12,19-20,23-24H,1-8,13-16H2,(H2,27,29,35)(H2,28,30,36)/t19-,20-,23+,24+/m0/s1
InChIKeyXSIBCRFZGTXUQG-UWXQAFAOSA-N
XLogP2.05
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 22006316
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl N-(3-aminopropyl)carbamate
CID 511269
sodium;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;hydride
CID 175228368
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one phosphate
CID 56847966
bis(4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one);sulfuric acid
CID 78322817
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 171380193
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
diazanium;[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-methoxyphosphoryl] hydrogen phosphate
CID 159955405

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate?
The IUPAC name of bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate (CID 70690680) is bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate.
What is the SMILES notation for bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate?
The canonical SMILES for bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate is Nc1ccn([C@@H]2CS[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)CS3)O2)c(=O)n1.
What is the InChIKey of bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate?
The InChIKey is XSIBCRFZGTXUQG-UWXQAFAOSA-N. The full InChI is InChI=1S/C26H36N6O8S2/c27-17-9-11-31(25(35)29-17)19-15-41-23(39-19)13-37-21(33)7-5-3-1-2-4-6-8-22(34)38-14-24-40-20(16-42-24)32-12-10-18(28)30-26(32)36/h9-12,19-20,23-24H,1-8,13-16H2,(H2,27,29,35)(H2,28,30,36)/t19-,20-,23+,24+/m0/s1.
What are the key properties of bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate?
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate has a molecular weight of 624.74 g/mol, XLogP of 2.05, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate is sourced from PubChem (CID 70690680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).