(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid

C12H15N5O4 — CID 165011489

IUPAC(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C(=O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O4/c1-5-7(20-2)11(21-8(5)12(18)19)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11H,1-2H3,(H,18,19)(H2,13,14,15)/t5-,7+,8-,11+/m0/s1/i2D3
InChIKeyMZOZUEISUNTERM-JTYVOJHSSA-N
MW296.30 g/mol
LogP0.04
Rot. Bonds4

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid (PubChem CID 165011489) has the molecular formula C12H15N5O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid
PubChem CID165011489
Molecular FormulaC12H15N5O4
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Name(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid
SMILES[2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C(=O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C12H15N5O4/c1-5-7(20-2)11(21-8(5)12(18)19)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11H,1-2H3,(H,18,19)(H2,13,14,15)/t5-,7+,8-,11+/m0/s1/i2D3
InChIKeyMZOZUEISUNTERM-JTYVOJHSSA-N
XLogP0.04
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 1277507
(3aR,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 78319242
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate
CID 170453417
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid (CID 165011489) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid is [2H]C([2H])([2H])O[C@@H]1[C@H](C)[C@@H](C(=O)O)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid?
The InChIKey is MZOZUEISUNTERM-JTYVOJHSSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-5-7(20-2)11(21-8(5)12(18)19)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11H,1-2H3,(H,18,19)(H2,13,14,15)/t5-,7+,8-,11+/m0/s1/i2D3.
What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid?
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-methyl-4-(trideuteriomethoxy)oxolane-2-carboxylic acid is sourced from PubChem (CID 165011489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).