5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

C20H28N6O5 — CID 110158219

IUPAC5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)COC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H28N6O5/c1-19(30)10-31-20(5-7-25(8-6-20)14(27)3-2-4-15(28)29)9-13(19)26-12-24-16-17(21)22-11-23-18(16)26/h11-13,30H,2-10H2,1H3,(H,28,29)(H2,21,22,23)/t13-,19-/m0/s1
InChIKeyDOCUQQBYUKAXTO-DJJJIMSYSA-N
MW432.48 g/mol
LogP0.74
Rot. Bonds5

About 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (PubChem CID 110158219) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
PubChem CID110158219
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
SMILESC[C@]1(O)COC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H28N6O5/c1-19(30)10-31-20(5-7-25(8-6-20)14(27)3-2-4-15(28)29)9-13(19)26-12-24-16-17(21)22-11-23-18(16)26/h11-13,30H,2-10H2,1H3,(H,28,29)(H2,21,22,23)/t13-,19-/m0/s1
InChIKeyDOCUQQBYUKAXTO-DJJJIMSYSA-N
XLogP0.74
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158230
N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154471
2-[2-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
CID 110158231
1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1-ethylbenzimidazol-2-yl)butan-1-one
CID 110163271
1-[(10S,11R)-11-(6-aminopurin-9-yl)-10-hydroxy-10-methyl-8-oxa-3-azaspiro[5.6]dodecan-3-yl]-4-(2-methylbenzimidazol-1-yl)butan-1-one
CID 110164018
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 110163275
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]hexan-1-one
CID 110154151
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)-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
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
(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
CID 171687463
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 110162956

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The IUPAC name of 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) is 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is C[C@]1(O)COC2(CCN(C(=O)CCCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
The InChIKey is DOCUQQBYUKAXTO-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-19(30)10-31-20(5-7-25(8-6-20)14(27)3-2-4-15(28)29)9-13(19)26-12-24-16-17(21)22-11-23-18(16)26/h11-13,30H,2-10H2,1H3,(H,28,29)(H2,21,22,23)/t13-,19-/m0/s1.
What are the key properties of 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?
5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid has a molecular weight of 432.48 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110158219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).