(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride

C15H24Cl2N6O2 — CID 171687463

IUPAC(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
SMILESC[C@]1(O)CC2(CCNCC2)OC[C@@H]1n1cnc2c(N)ncnc21.Cl.Cl
InChIInChI=1S/C15H22N6O2.2ClH/c1-14(22)7-15(2-4-17-5-3-15)23-6-10(14)21-9-20-11-12(16)18-8-19-13(11)21;;/h8-10,17,22H,2-7H2,1H3,(H2,16,18,19);2*1H/t10-,14-;;/m0../s1
InChIKeyXYHUYNAGHHAOAX-UROSVOJDSA-N
MW391.30 g/mol
LogP1.09
Rot. Bonds1

About (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride

(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride (PubChem CID 171687463) has the molecular formula C15H24Cl2N6O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
PubChem CID171687463
Molecular FormulaC15H24Cl2N6O2
Molecular Weight391.30 g/mol
Exact Mass390.13
IUPAC Name(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride
SMILESC[C@]1(O)CC2(CCNCC2)OC[C@@H]1n1cnc2c(N)ncnc21.Cl.Cl
InChIInChI=1S/C15H22N6O2.2ClH/c1-14(22)7-15(2-4-17-5-3-15)23-6-10(14)21-9-20-11-12(16)18-8-19-13(11)21;;/h8-10,17,22H,2-7H2,1H3,(H2,16,18,19);2*1H/t10-,14-;;/m0../s1
InChIKeyXYHUYNAGHHAOAX-UROSVOJDSA-N
XLogP1.09
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110162967
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,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-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 110162956
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
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
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;dihydrochloride
CID 23209333
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride?
The IUPAC name of (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride (CID 171687463) is (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride.
What is the SMILES notation for (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride?
The canonical SMILES for (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride is C[C@]1(O)CC2(CCNCC2)OC[C@@H]1n1cnc2c(N)ncnc21.Cl.Cl.
What is the InChIKey of (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride?
The InChIKey is XYHUYNAGHHAOAX-UROSVOJDSA-N. The full InChI is InChI=1S/C15H22N6O2.2ClH/c1-14(22)7-15(2-4-17-5-3-15)23-6-10(14)21-9-20-11-12(16)18-8-19-13(11)21;;/h8-10,17,22H,2-7H2,1H3,(H2,16,18,19);2*1H/t10-,14-;;/m0../s1.
What are the key properties of (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride?
(3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride has a molecular weight of 391.30 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(6-aminopurin-9-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-ol;dihydrochloride is sourced from PubChem (CID 171687463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).