5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid

C15H21N3O7 — CID 110145357

IUPAC5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O7/c19-10(2-1-3-12(21)22)16-8-4-5-9(14(24)13(8)23)18-7-6-11(20)17-15(18)25/h6-9,13-14,23-24H,1-5H2,(H,16,19)(H,21,22)(H,17,20,25)/t8-,9-,13-,14-/m1/s1
InChIKeyNUZKCMMGFOBVQA-HFOBELJZSA-N
MW355.35 g/mol
LogP-1.67
Rot. Bonds6

About 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid

5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid (PubChem CID 110145357) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
PubChem CID110145357
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21N3O7/c19-10(2-1-3-12(21)22)16-8-4-5-9(14(24)13(8)23)18-7-6-11(20)17-15(18)25/h6-9,13-14,23-24H,1-5H2,(H,16,19)(H,21,22)(H,17,20,25)/t8-,9-,13-,14-/m1/s1
InChIKeyNUZKCMMGFOBVQA-HFOBELJZSA-N
XLogP-1.67
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid (CID 110145357) is 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
The InChIKey is NUZKCMMGFOBVQA-HFOBELJZSA-N. The full InChI is InChI=1S/C15H21N3O7/c19-10(2-1-3-12(21)22)16-8-4-5-9(14(24)13(8)23)18-7-6-11(20)17-15(18)25/h6-9,13-14,23-24H,1-5H2,(H,16,19)(H,21,22)(H,17,20,25)/t8-,9-,13-,14-/m1/s1.
What are the key properties of 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid?
5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid has a molecular weight of 355.35 g/mol, XLogP of -1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 110145357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).