5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

C18H27N3O7 — CID 110158343

IUPAC5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cn([C@H]2C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N3O7/c1-9-8-21(17(28)20-16(9)27)11-4-10(14(25)15(11)26)7-19-12(22)5-18(2,3)6-13(23)24/h8,10-11,14-15,25-26H,4-7H2,1-3H3,(H,19,22)(H,23,24)(H,20,27,28)/t10-,11+,14+,15+/m1/s1
InChIKeyMBBPJARADOINKR-PKIAMQTDSA-N
MW397.43 g/mol
LogP-0.86
Rot. Bonds7

About 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110158343) has the molecular formula C18H27N3O7 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110158343
Molecular FormulaC18H27N3O7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cn([C@H]2C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H27N3O7/c1-9-8-21(17(28)20-16(9)27)11-4-10(14(25)15(11)26)7-19-12(22)5-18(2,3)6-13(23)24/h8,10-11,14-15,25-26H,4-7H2,1-3H3,(H,19,22)(H,23,24)(H,20,27,28)/t10-,11+,14+,15+/m1/s1
InChIKeyMBBPJARADOINKR-PKIAMQTDSA-N
XLogP-0.86
TPSA161.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[[[(1S)-1-phenylethyl]amino]methyl]cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110154034
[2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] acetate
CID 19047313
1-[(4R)-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 138975124
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
2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 91036461
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-2-(methylamino)acetamide
CID 14456609
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 155579064
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 110158343) is 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is Cc1cn([C@H]2C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is MBBPJARADOINKR-PKIAMQTDSA-N. The full InChI is InChI=1S/C18H27N3O7/c1-9-8-21(17(28)20-16(9)27)11-4-10(14(25)15(11)26)7-19-12(22)5-18(2,3)6-13(23)24/h8,10-11,14-15,25-26H,4-7H2,1-3H3,(H,19,22)(H,23,24)(H,20,27,28)/t10-,11+,14+,15+/m1/s1.
What are the key properties of 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 397.43 g/mol, XLogP of -0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110158343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).