[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate

C14H19N5O5 — CID 136500038

IUPAC[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H](n2c(N)nc3c(=O)[nH]cnc32)C[C@@H]1O
InChIInChI=1S/C14H19N5O5/c1-6(2)13(22)23-4-8-7(20)3-9(24-8)19-11-10(18-14(19)15)12(21)17-5-16-11/h5-9,20H,3-4H2,1-2H3,(H2,15,18)(H,16,17,21)/t7-,8+,9+/m0/s1
InChIKeyUDVQFYUITSGMDY-DJLDLDEBSA-N
MW337.34 g/mol
LogP-0.45
Rot. Bonds4

About [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate

[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 136500038) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
PubChem CID136500038
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1O[C@@H](n2c(N)nc3c(=O)[nH]cnc32)C[C@@H]1O
InChIInChI=1S/C14H19N5O5/c1-6(2)13(22)23-4-8-7(20)3-9(24-8)19-11-10(18-14(19)15)12(21)17-5-16-11/h5-9,20H,3-4H2,1-2H3,(H2,15,18)(H,16,17,21)/t7-,8+,9+/m0/s1
InChIKeyUDVQFYUITSGMDY-DJLDLDEBSA-N
XLogP-0.45
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

8-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136663246
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
[3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 23276080
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
(2S,3R,5S)-5-(8-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 87921648
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate (CID 136500038) is [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1O[C@@H](n2c(N)nc3c(=O)[nH]cnc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is UDVQFYUITSGMDY-DJLDLDEBSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-6(2)13(22)23-4-8-7(20)3-9(24-8)19-11-10(18-14(19)15)12(21)17-5-16-11/h5-9,20H,3-4H2,1-2H3,(H2,15,18)(H,16,17,21)/t7-,8+,9+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 337.34 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(8-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 136500038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).