[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate

C24H39N3O9S — CID 165408918

IUPAC[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate
SMILESCC(C)COCOC1C(OCOC(=O)C(C)C)[C@@H](COCOC(=O)C(C)C)S[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C24H39N3O9S/c1-14(2)9-31-11-33-20-19(34-13-36-23(29)16(5)6)17(10-32-12-35-22(28)15(3)4)37-21(20)27-8-7-18(25)26-24(27)30/h7-8,14-17,19-21H,9-13H2,1-6H3,(H2,25,26,30)/t17-,19?,20?,21-/m1/s1
InChIKeyJCTYKHCBOZIGLK-WYNBGMTASA-N
MW545.66 g/mol
LogP2.17
Rot. Bonds15

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate (PubChem CID 165408918) has the molecular formula C24H39N3O9S and a molecular weight of 545.66 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate
PubChem CID165408918
Molecular FormulaC24H39N3O9S
Molecular Weight545.66 g/mol
Exact Mass545.24
IUPAC Name[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate
SMILESCC(C)COCOC1C(OCOC(=O)C(C)C)[C@@H](COCOC(=O)C(C)C)S[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C24H39N3O9S/c1-14(2)9-31-11-33-20-19(34-13-36-23(29)16(5)6)17(10-32-12-35-22(28)15(3)4)37-21(20)27-8-7-18(25)26-24(27)30/h7-8,14-17,19-21H,9-13H2,1-6H3,(H2,25,26,30)/t17-,19?,20?,21-/m1/s1
InChIKeyJCTYKHCBOZIGLK-WYNBGMTASA-N
XLogP2.17
TPSA150.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 175034857
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl acetate
CID 165408893
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408942
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 2-aminoacetate
CID 165409033
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11108044
tert-butyl 2-[[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxythiolan-2-yl]methoxy-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 155057293
[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 165143765
4-amino-1-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-2-yl]pyrimidin-2-one
CID 10254825

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate (CID 165408918) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate is CC(C)COCOC1C(OCOC(=O)C(C)C)[C@@H](COCOC(=O)C(C)C)S[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate?
The InChIKey is JCTYKHCBOZIGLK-WYNBGMTASA-N. The full InChI is InChI=1S/C24H39N3O9S/c1-14(2)9-31-11-33-20-19(34-13-36-23(29)16(5)6)17(10-32-12-35-22(28)15(3)4)37-21(20)27-8-7-18(25)26-24(27)30/h7-8,14-17,19-21H,9-13H2,1-6H3,(H2,25,26,30)/t17-,19?,20?,21-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate?
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate has a molecular weight of 545.66 g/mol, XLogP of 2.17, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(2-methylpropanoyloxymethoxy)-4-(2-methylpropoxymethoxy)thiolan-2-yl]methoxymethyl 2-methylpropanoate is sourced from PubChem (CID 165408918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).