(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid

C22H26F3N5O8 — CID 135566202

IUPAC(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C22H26F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,13-14,37-38H,1-3,8-9H2,(H,28,33)(H,31,32)(H,35,36)(H5,26,27,29,30,34)/t13-,14+/m1/s1
InChIKeyFMIDASIQPIKMCV-KGLIPLIRSA-N
MW545.47 g/mol
LogP0.33
Rot. Bonds12

About (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid (PubChem CID 135566202) has the molecular formula C22H26F3N5O8 and a molecular weight of 545.47 g/mol. Its IUPAC name is (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
PubChem CID135566202
Molecular FormulaC22H26F3N5O8
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC Name(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C22H26F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,13-14,37-38H,1-3,8-9H2,(H,28,33)(H,31,32)(H,35,36)(H5,26,27,29,30,34)/t13-,14+/m1/s1
InChIKeyFMIDASIQPIKMCV-KGLIPLIRSA-N
XLogP0.33
TPSA241.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 50.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid (CID 135566202) is (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid?
The InChIKey is FMIDASIQPIKMCV-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H26F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,13-14,37-38H,1-3,8-9H2,(H,28,33)(H,31,32)(H,35,36)(H5,26,27,29,30,34)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid has a molecular weight of 545.47 g/mol, XLogP of 0.33, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135566202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).