[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate

C15H23N5O5 — CID 135928958

IUPAC[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)OC(=O)CC)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C15H23N5O5/c1-4-9(21)24-7(3)12(25-10(22)5-2)8-6-17-13-11(18-8)14(23)20-15(16)19-13/h7-8,12,18H,4-6H2,1-3H3,(H4,16,17,19,20,23)/t7-,8+,12-/m0/s1
InChIKeyABXQXXUPNVXYNF-SXMVTHIZSA-N
MW353.38 g/mol
LogP0.22
Rot. Bonds6

About [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate

[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate (PubChem CID 135928958) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate
PubChem CID135928958
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Name[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate
SMILESCCC(=O)O[C@@H]([C@H](C)OC(=O)CC)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChIInChI=1S/C15H23N5O5/c1-4-9(21)24-7(3)12(25-10(22)5-2)8-6-17-13-11(18-8)14(23)20-15(16)19-13/h7-8,12,18H,4-6H2,1-3H3,(H4,16,17,19,20,23)/t7-,8+,12-/m0/s1
InChIKeyABXQXXUPNVXYNF-SXMVTHIZSA-N
XLogP0.22
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate?
The IUPAC name of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate (CID 135928958) is [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate.
What is the SMILES notation for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate?
The canonical SMILES for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate is CCC(=O)O[C@@H]([C@H](C)OC(=O)CC)[C@H]1CNc2nc(N)[nH]c(=O)c2N1.
What is the InChIKey of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate?
The InChIKey is ABXQXXUPNVXYNF-SXMVTHIZSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-4-9(21)24-7(3)12(25-10(22)5-2)8-6-17-13-11(18-8)14(23)20-15(16)19-13/h7-8,12,18H,4-6H2,1-3H3,(H4,16,17,19,20,23)/t7-,8+,12-/m0/s1.
What are the key properties of [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate?
[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate has a molecular weight of 353.38 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-propanoyloxypropan-2-yl] propanoate is sourced from PubChem (CID 135928958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).