5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

C18H29N2O4P — CID 90275943

IUPAC5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(/C=C/CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H29N2O4P/c1-6-7-8-13-11-20(12(2)19-17(13)23)18-16(22)15(21)14(24-18)9-10-25(3,4)5/h7-8,11,14-16,18,21-22H,2-3,6,9-10H2,1,4-5H3,(H,19,23)/b8-7+/t14-,15-,16-,18-/m1/s1
InChIKeyRMCAUBKCTBANHV-TVJHRVJGSA-N
MW368.41 g/mol
LogP1.29
Rot. Bonds6

About 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one

5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 90275943) has the molecular formula C18H29N2O4P and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID90275943
Molecular FormulaC18H29N2O4P
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C(/C=C/CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H29N2O4P/c1-6-7-8-13-11-20(12(2)19-17(13)23)18-16(22)15(21)14(24-18)9-10-25(3,4)5/h7-8,11,14-16,18,21-22H,2-3,6,9-10H2,1,4-5H3,(H,19,23)/b8-7+/t14-,15-,16-,18-/m1/s1
InChIKeyRMCAUBKCTBANHV-TVJHRVJGSA-N
XLogP1.29
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4S,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2-methylidene-4-oxopyrimidin-1-yl]oxolan-2-yl]ethyl-[(hydroxy-methyl-methylidene-λ5-phosphanyl)methyl]phosphinic acid
CID 122488477
1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-ethenyl-2-methylidenepyrimidin-4-one;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidine-2,4-dione;1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione;bis(1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)-2-sulfanylidenepyrimidin-4-one)
CID 158595221
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
2-(4-amino-5-iodo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158348128
1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 118682055
(2R,3R,4S)-2-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 90275991
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
5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;[2-[1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxoethyl] acetate;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(3-oxobutanoyl)pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione
CID 161108188
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
CID 122592751
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 90275943) is 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C(/C=C/CC)=CN1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is RMCAUBKCTBANHV-TVJHRVJGSA-N. The full InChI is InChI=1S/C18H29N2O4P/c1-6-7-8-13-11-20(12(2)19-17(13)23)18-16(22)15(21)14(24-18)9-10-25(3,4)5/h7-8,11,14-16,18,21-22H,2-3,6,9-10H2,1,4-5H3,(H,19,23)/b8-7+/t14-,15-,16-,18-/m1/s1.
What are the key properties of 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one?
5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 90275943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).