[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane

C20H35N3O6 — CID 165143764

IUPAC[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane
SMILESCC.COC(C)(C)O[C@H]1C(n2ccc(N)nc2=O)OC(COC(=O)C(C)C)[C@H]1C
InChIInChI=1S/C18H29N3O6.C2H6/c1-10(2)16(22)25-9-12-11(3)14(27-18(4,5)24-6)15(26-12)21-8-7-13(19)20-17(21)23;1-2/h7-8,10-12,14-15H,9H2,1-6H3,(H2,19,20,23);1-2H3/t11-,12?,14-,15?;/m1./s1
InChIKeyVGBCBZTZVUIBAO-KIPGCQQXSA-N
MW413.52 g/mol
LogP2.35
Rot. Bonds7

About [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane

[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane (PubChem CID 165143764) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane.

Molecular Properties

Compound Name[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane
PubChem CID165143764
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane
SMILESCC.COC(C)(C)O[C@H]1C(n2ccc(N)nc2=O)OC(COC(=O)C(C)C)[C@H]1C
InChIInChI=1S/C18H29N3O6.C2H6/c1-10(2)16(22)25-9-12-11(3)14(27-18(4,5)24-6)15(26-12)21-8-7-13(19)20-17(21)23;1-2/h7-8,10-12,14-15H,9H2,1-6H3,(H2,19,20,23);1-2H3/t11-,12?,14-,15?;/m1./s1
InChIKeyVGBCBZTZVUIBAO-KIPGCQQXSA-N
XLogP2.35
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 165143765
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 124526324
4-amino-1-[(2R,4S,5R)-4-amino-5-ethyl-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 71210588
[4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 67088734
[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 44543416
4-amino-1-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]pyrimidin-2-one
CID 59223220
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
4-amino-1-[(4R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59721059

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane?
The IUPAC name of [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane (CID 165143764) is [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane.
What is the SMILES notation for [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane?
The canonical SMILES for [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane is CC.COC(C)(C)O[C@H]1C(n2ccc(N)nc2=O)OC(COC(=O)C(C)C)[C@H]1C.
What is the InChIKey of [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane?
The InChIKey is VGBCBZTZVUIBAO-KIPGCQQXSA-N. The full InChI is InChI=1S/C18H29N3O6.C2H6/c1-10(2)16(22)25-9-12-11(3)14(27-18(4,5)24-6)15(26-12)21-8-7-13(19)20-17(21)23;1-2/h7-8,10-12,14-15H,9H2,1-6H3,(H2,19,20,23);1-2H3/t11-,12?,14-,15?;/m1./s1.
What are the key properties of [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane?
[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane has a molecular weight of 413.52 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl 2-methylpropanoate;ethane is sourced from PubChem (CID 165143764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).