4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid

C13H17N3O7 — CID 110145376

IUPAC4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17N3O7/c17-8(1-2-10(19)20)14-6-5-7(12(22)11(6)21)16-4-3-9(18)15-13(16)23/h3-4,6-7,11-12,21-22H,1-2,5H2,(H,14,17)(H,19,20)(H,15,18,23)/t6-,7+,11+,12-/m1/s1
InChIKeyKGIFZIUWYVCOCS-RQJHRRTKSA-N
MW327.29 g/mol
LogP-2.45
Rot. Bonds5

About 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid

4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid (PubChem CID 110145376) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid
PubChem CID110145376
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Name4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17N3O7/c17-8(1-2-10(19)20)14-6-5-7(12(22)11(6)21)16-4-3-9(18)15-13(16)23/h3-4,6-7,11-12,21-22H,1-2,5H2,(H,14,17)(H,19,20)(H,15,18,23)/t6-,7+,11+,12-/m1/s1
InChIKeyKGIFZIUWYVCOCS-RQJHRRTKSA-N
XLogP-2.45
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
CID 110135219
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
5-[benzyl-[[(1S,2R,3R,4S)-3-(2,4-dioxopyrimidin-1-yl)-2,4-dihydroxycyclopentyl]methyl]amino]-5-oxopentanoic acid
CID 110154582
5-[benzyl-[[(1S,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 110154068
1-[(1S,2R,3R)-2-fluoro-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 66739562
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
[1-[(2R,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 147850893
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
N-cyclopentyl-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108788640
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid (CID 110145376) is 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid?
The InChIKey is KGIFZIUWYVCOCS-RQJHRRTKSA-N. The full InChI is InChI=1S/C13H17N3O7/c17-8(1-2-10(19)20)14-6-5-7(12(22)11(6)21)16-4-3-9(18)15-13(16)23/h3-4,6-7,11-12,21-22H,1-2,5H2,(H,14,17)(H,19,20)(H,15,18,23)/t6-,7+,11+,12-/m1/s1.
What are the key properties of 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid?
4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid has a molecular weight of 327.29 g/mol, XLogP of -2.45, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,3R,4S)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110145376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).