[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H30N4O7 — CID 69033213

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1CO
InChIInChI=1S/C19H30N4O7/c1-10(2)15(22-18(27)30-19(3,4)5)16(25)29-11-8-14(28-12(11)9-24)23-7-6-13(20)21-17(23)26/h6-7,10-12,14-15,24H,8-9H2,1-5H3,(H,22,27)(H2,20,21,26)
InChIKeyGXCPARLVHYCVNA-UHFFFAOYSA-N
MW426.47 g/mol
LogP0.57
Rot. Bonds6

About [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 69033213) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID69033213
Molecular FormulaC19H30N4O7
Molecular Weight426.47 g/mol
Exact Mass426.21
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1CO
InChIInChI=1S/C19H30N4O7/c1-10(2)15(22-18(27)30-19(3,4)5)16(25)29-11-8-14(28-12(11)9-24)23-7-6-13(20)21-17(23)26/h6-7,10-12,14-15,24H,8-9H2,1-5H3,(H,22,27)(H2,20,21,26)
InChIKeyGXCPARLVHYCVNA-UHFFFAOYSA-N
XLogP0.57
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11962031
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59837287
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
CID 21149125
4-amino-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 10332688
4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
CID 22858646
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 69033213) is [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)OC1CC(n2ccc(N)nc2=O)OC1CO.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GXCPARLVHYCVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-10(2)15(22-18(27)30-19(3,4)5)16(25)29-11-8-14(28-12(11)9-24)23-7-6-13(20)21-17(23)26/h6-7,10-12,14-15,24H,8-9H2,1-5H3,(H,22,27)(H2,20,21,26).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 426.47 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 69033213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).