2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid

C17H25N7O6 — CID 110154229

IUPAC2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
SMILESCN(C(=O)COCC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1
InChIInChI=1S/C17H25N7O6/c1-23(11(26)5-30-6-12(27)28)9-2-3-17(29,10(25)4-9)7-24-8-20-13-14(18)21-16(19)22-15(13)24/h8-10,25,29H,2-7H2,1H3,(H,27,28)(H4,18,19,21,22)/t9-,10+,17+/m0/s1
InChIKeyNCZOBTGLYBRAPX-YAXFVEMYSA-N
MW423.43 g/mol
LogP-1.81
Rot. Bonds7

About 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid

2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid (PubChem CID 110154229) has the molecular formula C17H25N7O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
PubChem CID110154229
Molecular FormulaC17H25N7O6
Molecular Weight423.43 g/mol
Exact Mass423.19
IUPAC Name2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
SMILESCN(C(=O)COCC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1
InChIInChI=1S/C17H25N7O6/c1-23(11(26)5-30-6-12(27)28)9-2-3-17(29,10(25)4-9)7-24-8-20-13-14(18)21-16(19)22-15(13)24/h8-10,25,29H,2-7H2,1H3,(H,27,28)(H4,18,19,21,22)/t9-,10+,17+/m0/s1
InChIKeyNCZOBTGLYBRAPX-YAXFVEMYSA-N
XLogP-1.81
TPSA202.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 10738295
1-[(6-Aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
CID 171356860
N-[2-fluoro-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]purin-6-yl]-2-octoxyacetamide
CID 173971171
(2S)-2-[[6-amino-2-(1-hydroxy-2-methylcyclohexyl)purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68046900
(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol
CID 71161667
[(2S,3S,4aR,8aR)-3-(6-acetamidopurin-9-yl)-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 44470948
tert-butyl N-[3-[[(1R,2R,3R,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
CID 110135236
tert-butyl N-[3-[[(1S,2S,3S,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-3-oxopropyl]carbamate
CID 110145372
tert-butyl N-[4-[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclohexyl]amino]-4-oxobutyl]carbamate
CID 110145395
(1R,2R,4S)-1-[(6-aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
CID 110153781
3-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylpropanamide
CID 110153782
4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide
CID 110153784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid (CID 110154229) is 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid is CN(C(=O)COCC(=O)O)[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1.
What is the InChIKey of 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is NCZOBTGLYBRAPX-YAXFVEMYSA-N. The full InChI is InChI=1S/C17H25N7O6/c1-23(11(26)5-30-6-12(27)28)9-2-3-17(29,10(25)4-9)7-24-8-20-13-14(18)21-16(19)22-15(13)24/h8-10,25,29H,2-7H2,1H3,(H,27,28)(H4,18,19,21,22)/t9-,10+,17+/m0/s1.
What are the key properties of 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid?
2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 423.43 g/mol, XLogP of -1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 110154229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).