5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

C19H28N4O6 — CID 110158229

IUPAC5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1ccc(N)nc1=O
InChIInChI=1S/C19H28N4O6/c1-18(28)12-19(29-11-13(18)23-8-5-14(20)21-17(23)27)6-9-22(10-7-19)15(24)3-2-4-16(25)26/h5,8,13,28H,2-4,6-7,9-12H2,1H3,(H,25,26)(H2,20,21,27)/t13-,18-/m0/s1
InChIKeyQKIXWGCFZIPGRJ-UGSOOPFHSA-N
MW408.46 g/mol
LogP0.15
Rot. Bonds5

About 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (PubChem CID 110158229) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
PubChem CID110158229
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1ccc(N)nc1=O
InChIInChI=1S/C19H28N4O6/c1-18(28)12-19(29-11-13(18)23-8-5-14(20)21-17(23)27)6-9-22(10-7-19)15(24)3-2-4-16(25)26/h5,8,13,28H,2-4,6-7,9-12H2,1H3,(H,25,26)(H2,20,21,27)/t13-,18-/m0/s1
InChIKeyQKIXWGCFZIPGRJ-UGSOOPFHSA-N
XLogP0.15
TPSA147.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[3-(2-methylbenzimidazol-1-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
CID 110163351
5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158219
1-[(3R,4R)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-methylbenzimidazol-2-yl)butan-1-one
CID 110163539
(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110154489
2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158235
(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158394
2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 110154176
5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110154160
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 110163359
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-propylbenzimidazol-1-yl)ethanone
CID 110162961
2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
CID 110158325

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (CID 110158229) is 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is C[C@]1(O)CC2(CCN(C(=O)CCCC(=O)O)CC2)OC[C@@H]1n1ccc(N)nc1=O.
What is the InChIKey of 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The InChIKey is QKIXWGCFZIPGRJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-18(28)12-19(29-11-13(18)23-8-5-14(20)21-17(23)27)6-9-22(10-7-19)15(24)3-2-4-16(25)26/h5,8,13,28H,2-4,6-7,9-12H2,1H3,(H,25,26)(H2,20,21,27)/t13-,18-/m0/s1.
What are the key properties of 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid has a molecular weight of 408.46 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110158229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).