[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate

C19H30N2O8P- — CID 159740624

IUPAC[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate
SMILESC=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](COP(=O)([O-])OCCC)C2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C19H31N2O8P/c1-6-9-25-30(23,24)26-11-14-15-16(29-19(7-2,8-3)28-15)18(27-14)21-10-12(4)17(22)20-13(21)5/h10,14-16,18H,5-9,11H2,1-4H3,(H,20,22)(H,23,24)/p-1/t14-,15?,16+,18-/m1/s1
InChIKeyNCKIGXRUSBTUMF-OJISTFMOSA-M
MW445.43 g/mol
LogP1.73
Rot. Bonds9

About [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate

[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate (PubChem CID 159740624) has the molecular formula C19H30N2O8P- and a molecular weight of 445.43 g/mol. Its IUPAC name is [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate.

Molecular Properties

Compound Name[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate
PubChem CID159740624
Molecular FormulaC19H30N2O8P-
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC Name[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate
SMILESC=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](COP(=O)([O-])OCCC)C2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C19H31N2O8P/c1-6-9-25-30(23,24)26-11-14-15-16(29-19(7-2,8-3)28-15)18(27-14)21-10-12(4)17(22)20-13(21)5/h10,14-16,18H,5-9,11H2,1-4H3,(H,20,22)(H,23,24)/p-1/t14-,15?,16+,18-/m1/s1
InChIKeyNCKIGXRUSBTUMF-OJISTFMOSA-M
XLogP1.73
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate with MolForge

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Related Compounds

[[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)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-2-methylidenepyrimidin-4-one
CID 58287943
[[(3aS,4R,6R)-2,2-diethyl-4-(2-methyl-6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136996904
[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 59047282
[(2R,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
CID 90828589
[(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134978565
[(3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;[(3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;methane
CID 161374486
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
diethyl 2-(acetyloxymethoxymethyl)-2-[[[2-(acetyloxymethoxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2R,5R)-3-hydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate;diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 158857336
[(4R,6R,6aR)-2,2-dimethyl-4-(2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-[6-(3-butoxypropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 160649353
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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate?
The IUPAC name of [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate (CID 159740624) is [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate.
What is the SMILES notation for [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate?
The canonical SMILES for [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate is C=C1NC(=O)C(C)=CN1[C@@H]1O[C@H](COP(=O)([O-])OCCC)C2OC(CC)(CC)O[C@@H]21.
What is the InChIKey of [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate?
The InChIKey is NCKIGXRUSBTUMF-OJISTFMOSA-M. The full InChI is InChI=1S/C19H31N2O8P/c1-6-9-25-30(23,24)26-11-14-15-16(29-19(7-2,8-3)28-15)18(27-14)21-10-12(4)17(22)20-13(21)5/h10,14-16,18H,5-9,11H2,1-4H3,(H,20,22)(H,23,24)/p-1/t14-,15?,16+,18-/m1/s1.
What are the key properties of [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate?
[(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate has a molecular weight of 445.43 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R)-2,2-diethyl-4-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl propyl phosphate is sourced from PubChem (CID 159740624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).