[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate

C18H28N4O7 — CID 59553002

IUPAC[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
SMILESCC(OC(=O)C(N)C(C)C)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1CO
InChIInChI=1S/C18H28N4O7/c1-9(2)15(20)17(25)28-10(3)16(24)27-8-12-11(7-23)6-14(29-12)22-5-4-13(19)21-18(22)26/h4-5,9-12,14-15,23H,6-8,20H2,1-3H3,(H2,19,21,26)
InChIKeyMCOIKIICJAKHAJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP-0.82
Rot. Bonds8

About [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate

[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate (PubChem CID 59553002) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
PubChem CID59553002
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Name[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate
SMILESCC(OC(=O)C(N)C(C)C)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1CO
InChIInChI=1S/C18H28N4O7/c1-9(2)15(20)17(25)28-10(3)16(24)27-8-12-11(7-23)6-14(29-12)22-5-4-13(19)21-18(22)26/h4-5,9-12,14-15,23H,6-8,20H2,1-3H3,(H2,19,21,26)
InChIKeyMCOIKIICJAKHAJ-UHFFFAOYSA-N
XLogP-0.82
TPSA168.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 143254228
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 59909231
[(3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58597107
[(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
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 59035728
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 158417076
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
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 [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate (CID 59553002) is [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate is CC(OC(=O)C(N)C(C)C)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1CO.
What is the InChIKey of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
The InChIKey is MCOIKIICJAKHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c1-9(2)15(20)17(25)28-10(3)16(24)27-8-12-11(7-23)6-14(29-12)22-5-4-13(19)21-18(22)26/h4-5,9-12,14-15,23H,6-8,20H2,1-3H3,(H2,19,21,26).
What are the key properties of [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate?
[1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate has a molecular weight of 412.44 g/mol, XLogP of -0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy]-1-oxopropan-2-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 59553002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).