ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate

C15H25N3O5 — CID 138654228

IUPACethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate
SMILESCCCCOCO[C@@H](CC(=O)OCC)Cn1ccc(N)nc1=O
InChIInChI=1S/C15H25N3O5/c1-3-5-8-21-11-23-12(9-14(19)22-4-2)10-18-7-6-13(16)17-15(18)20/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyNQJIIINPSYGJEL-LBPRGKRZSA-N
MW327.38 g/mol
LogP0.94
Rot. Bonds11

About ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate

ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate (PubChem CID 138654228) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate.

Molecular Properties

Compound Nameethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate
PubChem CID138654228
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nameethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate
SMILESCCCCOCO[C@@H](CC(=O)OCC)Cn1ccc(N)nc1=O
InChIInChI=1S/C15H25N3O5/c1-3-5-8-21-11-23-12(9-14(19)22-4-2)10-18-7-6-13(16)17-15(18)20/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyNQJIIINPSYGJEL-LBPRGKRZSA-N
XLogP0.94
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 165066292
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
CID 122198728
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
4-amino-1-[3-fluoro-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 67643437
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
4-amino-1-[2-(dimethoxyphosphorylmethoxy)butyl]pyrimidin-2-one
CID 20652005
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 11578443
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxy-2-phenylmethoxypropoxy)phosphinic acid
CID 11319842

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate?
The IUPAC name of ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate (CID 138654228) is ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate.
What is the SMILES notation for ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate?
The canonical SMILES for ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate is CCCCOCO[C@@H](CC(=O)OCC)Cn1ccc(N)nc1=O.
What is the InChIKey of ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate?
The InChIKey is NQJIIINPSYGJEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-3-5-8-21-11-23-12(9-14(19)22-4-2)10-18-7-6-13(16)17-15(18)20/h6-7,12H,3-5,8-11H2,1-2H3,(H2,16,17,20)/t12-/m0/s1.
What are the key properties of ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate?
ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate has a molecular weight of 327.38 g/mol, XLogP of 0.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(4-amino-2-oxopyrimidin-1-yl)-3-(butoxymethoxy)butanoate is sourced from PubChem (CID 138654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).