S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate

C30H49N3O7S4 — CID 165408929

IUPACS-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCSC(=O)C(C)(C)C)C1OCCSC(=O)C(C)(C)C
InChIInChI=1S/C30H49N3O7S4/c1-28(2,3)24(34)41-15-12-38-18-19-21(39-13-16-42-25(35)29(4,5)6)22(40-14-17-43-26(36)30(7,8)9)23(44-19)33-11-10-20(31)32-27(33)37/h10-11,19,21-23H,12-18H2,1-9H3,(H2,31,32,37)/t19-,21?,22?,23-/m1/s1
InChIKeyKAMWLIXAJNKCTK-SDXIKQIGSA-N
MW692.00 g/mol
LogP5.14
Rot. Bonds14

About S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 165408929) has the molecular formula C30H49N3O7S4 and a molecular weight of 692.00 g/mol. Its IUPAC name is S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
PubChem CID165408929
Molecular FormulaC30H49N3O7S4
Molecular Weight692.00 g/mol
Exact Mass691.25
IUPAC NameS-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCSC(=O)C(C)(C)C)C1OCCSC(=O)C(C)(C)C
InChIInChI=1S/C30H49N3O7S4/c1-28(2,3)24(34)41-15-12-38-18-19-21(39-13-16-42-25(35)29(4,5)6)22(40-14-17-43-26(36)30(7,8)9)23(44-19)33-11-10-20(31)32-27(33)37/h10-11,19,21-23H,12-18H2,1-9H3,(H2,31,32,37)/t19-,21?,22?,23-/m1/s1
InChIKeyKAMWLIXAJNKCTK-SDXIKQIGSA-N
XLogP5.14
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate
CID 165408918
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 5274663
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
S-[2-[[(2R,3R,4R,5R)-5-deuterio-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate
CID 155606850
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
S-[2-[[(3R)-2-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 166164269
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
CID 144948929
4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate (CID 165408929) is S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOC[C@H]1S[C@@H](n2ccc(N)nc2=O)C(OCCSC(=O)C(C)(C)C)C1OCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is KAMWLIXAJNKCTK-SDXIKQIGSA-N. The full InChI is InChI=1S/C30H49N3O7S4/c1-28(2,3)24(34)41-15-12-38-18-19-21(39-13-16-42-25(35)29(4,5)6)22(40-14-17-43-26(36)30(7,8)9)23(44-19)33-11-10-20(31)32-27(33)37/h10-11,19,21-23H,12-18H2,1-9H3,(H2,31,32,37)/t19-,21?,22?,23-/m1/s1.
What are the key properties of S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 692.00 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]thiolan-2-yl]methoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 165408929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).