1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

C14H23N2O4PS — CID 90180791

IUPAC1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H23N2O4PS/c1-8-7-16(14(22)15-12(8)19)13-11(18)10(17)9(20-13)5-6-21(2,3)4/h7,9-11,13,17-18H,2,5-6H2,1,3-4H3,(H,15,19,22)/t9-,10-,11-,13-/m1/s1
InChIKeyDZEMCNOKHDXZHI-PRULPYPASA-N
MW346.39 g/mol
LogP0.93
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one

1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 90180791) has the molecular formula C14H23N2O4PS and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID90180791
Molecular FormulaC14H23N2O4PS
Molecular Weight346.39 g/mol
Exact Mass346.11
IUPAC Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H23N2O4PS/c1-8-7-16(14(22)15-12(8)19)13-11(18)10(17)9(20-13)5-6-21(2,3)4/h7,9-11,13,17-18H,2,5-6H2,1,3-4H3,(H,15,19,22)/t9-,10-,11-,13-/m1/s1
InChIKeyDZEMCNOKHDXZHI-PRULPYPASA-N
XLogP0.93
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
CID 122592739
1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one
CID 118682036
1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 123987538
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130406070
bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione);bis(1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one
CID 159217110
1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione;bis(1-[(2R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]-2-sulfanylidenepyrimidin-4-one);bis(1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(2-oxopropylamino)methyl]pyrimidine-2,4-dione)
CID 158289109
1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 118682055
N-[[1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 118682014
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 160523487
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione
CID 160875388
1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
CID 122592751
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one (CID 90180791) is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is C=P(C)(C)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DZEMCNOKHDXZHI-PRULPYPASA-N. The full InChI is InChI=1S/C14H23N2O4PS/c1-8-7-16(14(22)15-12(8)19)13-11(18)10(17)9(20-13)5-6-21(2,3)4/h7,9-11,13,17-18H,2,5-6H2,1,3-4H3,(H,15,19,22)/t9-,10-,11-,13-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one?
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 346.39 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90180791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).