(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid

C17H26N6O7 — CID 136638718

IUPAC(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CCCC(=O)O[C@@H](C)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1)C(=O)O
InChIInChI=1S/C17H26N6O7/c1-7(16(28)29)20-10(24)4-3-5-11(25)30-8(2)13(26)9-6-19-14-12(21-9)15(27)23-17(18)22-14/h7-9,13,21,26H,3-6H2,1-2H3,(H,20,24)(H,28,29)(H4,18,19,22,23,27)/t7-,8-,9+,13-/m0/s1
InChIKeyPIMJPPXUIQEZPN-YDEXJTGXSA-N
MW426.43 g/mol
LogP-1.39
Rot. Bonds9

About (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid

(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid (PubChem CID 136638718) has the molecular formula C17H26N6O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid
PubChem CID136638718
Molecular FormulaC17H26N6O7
Molecular Weight426.43 g/mol
Exact Mass426.19
IUPAC Name(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CCCC(=O)O[C@@H](C)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1)C(=O)O
InChIInChI=1S/C17H26N6O7/c1-7(16(28)29)20-10(24)4-3-5-11(25)30-8(2)13(26)9-6-19-14-12(21-9)15(27)23-17(18)22-14/h7-9,13,21,26H,3-6H2,1-2H3,(H,20,24)(H,28,29)(H4,18,19,22,23,27)/t7-,8-,9+,13-/m0/s1
InChIKeyPIMJPPXUIQEZPN-YDEXJTGXSA-N
XLogP-1.39
TPSA208.76 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 5-1.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid (CID 136638718) is (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid is C[C@H](NC(=O)CCCC(=O)O[C@@H](C)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid?
The InChIKey is PIMJPPXUIQEZPN-YDEXJTGXSA-N. The full InChI is InChI=1S/C17H26N6O7/c1-7(16(28)29)20-10(24)4-3-5-11(25)30-8(2)13(26)9-6-19-14-12(21-9)15(27)23-17(18)22-14/h7-9,13,21,26H,3-6H2,1-2H3,(H,20,24)(H,28,29)(H4,18,19,22,23,27)/t7-,8-,9+,13-/m0/s1.
What are the key properties of (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid?
(2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 426.43 g/mol, XLogP of -1.39, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(1R,2S)-1-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]-1-hydroxypropan-2-yl]oxy-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 136638718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).