(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

C21H34N8O3 — CID 110154151

IUPAC(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
SMILESC[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H34N8O3/c1-20(31)11-21(5-8-28(9-6-21)19(30)14(23)4-2-3-7-22)32-10-15(20)29-13-27-16-17(24)25-12-26-18(16)29/h12-15,31H,2-11,22-23H2,1H3,(H2,24,25,26)/t14-,15+,20+/m1/s1
InChIKeyWWWRTVAVANHCQC-SIFCLUCFSA-N
MW446.56 g/mol
LogP-0.06
Rot. Bonds6

About (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

(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 (PubChem CID 110154151) has the molecular formula C21H34N8O3 and a molecular weight of 446.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110154151
Molecular FormulaC21H34N8O3
Molecular Weight446.56 g/mol
Exact Mass446.28
IUPAC Name(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
SMILESC[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H34N8O3/c1-20(31)11-21(5-8-28(9-6-21)19(30)14(23)4-2-3-7-22)32-10-15(20)29-13-27-16-17(24)25-12-26-18(16)29/h12-15,31H,2-11,22-23H2,1H3,(H2,24,25,26)/t14-,15+,20+/m1/s1
InChIKeyWWWRTVAVANHCQC-SIFCLUCFSA-N
XLogP-0.06
TPSA171.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110154201
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
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
[(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]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
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
[3-(3-aminopropoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110158267
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-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154476
[3-(2-aminoethoxy)phenyl]-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110154167
(2S)-2-amino-1-[(3R,4R)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methylpiperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 110154498

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(O)CC2(CCN(C(=O)[C@H](N)CCCCN)CC2)OC[C@@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is WWWRTVAVANHCQC-SIFCLUCFSA-N. The full InChI is InChI=1S/C21H34N8O3/c1-20(31)11-21(5-8-28(9-6-21)19(30)14(23)4-2-3-7-22)32-10-15(20)29-13-27-16-17(24)25-12-26-18(16)29/h12-15,31H,2-11,22-23H2,1H3,(H2,24,25,26)/t14-,15+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.56 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110154151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).