3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate

C38H70N8O8Si — CID 161138884

IUPAC3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC.CCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(=O)OCC)c1OC
InChIInChI=1S/C23H44N4O4Si.C15H26N4O4/c1-9-11-12-17(15-16-31-32(7,8)23(3,4)5)25-21-20(29-6)18(26-22(24)27-21)13-14-19(28)30-10-2;1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h17H,9-16H2,1-8H3,(H3,24,25,26,27);10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t17-;10-/m00/s1
InChIKeyUNDZJYMIDHBBOH-AKTVYDGUSA-N
MW795.11 g/mol
LogP6.38
Rot. Bonds25

About 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate

3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate (PubChem CID 161138884) has the molecular formula C38H70N8O8Si and a molecular weight of 795.11 g/mol. Its IUPAC name is 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate.

Molecular Properties

Compound Name3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate
PubChem CID161138884
Molecular FormulaC38H70N8O8Si
Molecular Weight795.11 g/mol
Exact Mass794.51
IUPAC Name3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC.CCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(=O)OCC)c1OC
InChIInChI=1S/C23H44N4O4Si.C15H26N4O4/c1-9-11-12-17(15-16-31-32(7,8)23(3,4)5)25-21-20(29-6)18(26-22(24)27-21)13-14-19(28)30-10-2;1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h17H,9-16H2,1-8H3,(H3,24,25,26,27);10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t17-;10-/m00/s1
InChIKeyUNDZJYMIDHBBOH-AKTVYDGUSA-N
XLogP6.38
TPSA239.18 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 56.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate?
The IUPAC name of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate (CID 161138884) is 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate.
What is the SMILES notation for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate?
The canonical SMILES for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate is CCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC.CCCC[C@@H](CCO[Si](C)(C)C(C)(C)C)Nc1nc(N)nc(CCC(=O)OCC)c1OC.
What is the InChIKey of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate?
The InChIKey is UNDZJYMIDHBBOH-AKTVYDGUSA-N. The full InChI is InChI=1S/C23H44N4O4Si.C15H26N4O4/c1-9-11-12-17(15-16-31-32(7,8)23(3,4)5)25-21-20(29-6)18(26-22(24)27-21)13-14-19(28)30-10-2;1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h17H,9-16H2,1-8H3,(H3,24,25,26,27);10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t17-;10-/m00/s1.
What are the key properties of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate?
3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate has a molecular weight of 795.11 g/mol, XLogP of 6.38, 25 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid;ethyl 3-[2-amino-6-[[(3S)-1-[tert-butyl(dimethyl)silyl]oxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoate is sourced from PubChem (CID 161138884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).