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

C19H26N6O6 — CID 110158230

IUPAC2-[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
SMILESC[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C19H26N6O6/c1-18(29)9-31-19(2-4-24(5-3-19)13(26)7-30-8-14(27)28)6-12(18)25-11-23-15-16(20)21-10-22-17(15)25/h10-12,29H,2-9H2,1H3,(H,27,28)(H2,20,21,22)/t12-,18-/m0/s1
InChIKeyNNXXEISAZUEMBR-SGTLLEGYSA-N
MW434.45 g/mol
LogP-0.42
Rot. Bonds5

About 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

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 (PubChem CID 110158230) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID110158230
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name2-[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
SMILESC[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C19H26N6O6/c1-18(29)9-31-19(2-4-24(5-3-19)13(26)7-30-8-14(27)28)6-12(18)25-11-23-15-16(20)21-10-22-17(15)25/h10-12,29H,2-9H2,1H3,(H,27,28)(H2,20,21,22)/t12-,18-/m0/s1
InChIKeyNNXXEISAZUEMBR-SGTLLEGYSA-N
XLogP-0.42
TPSA165.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
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
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]-2-(2-propylbenzimidazol-1-yl)ethanone
CID 110162961
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-[(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-[(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
(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
CID 171687463
[(3R,4S)-4-(2,6-diaminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 155989811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(O)COC2(CCN(C(=O)COCC(=O)O)CC2)C[C@@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is NNXXEISAZUEMBR-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H26N6O6/c1-18(29)9-31-19(2-4-24(5-3-19)13(26)7-30-8-14(27)28)6-12(18)25-11-23-15-16(20)21-10-22-17(15)25/h10-12,29H,2-9H2,1H3,(H,27,28)(H2,20,21,22)/t12-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.45 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110158230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).