methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate

C14H17N5O7 — CID 70522054

IUPACmethyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(C)=O)C1O
InChIInChI=1S/C14H17N5O7/c1-5(20)25-10-7(21)9(8(22)14(23)24-2)26-13(10)19-4-18-6-11(15)16-3-17-12(6)19/h3-4,7-10,13,21-22H,1-2H3,(H2,15,16,17)/t7?,8?,9-,10?,13+/m0/s1
InChIKeyCQBZNSBRLYGLIR-UJPLGWLJSA-N
MW367.32 g/mol
LogP-1.87
Rot. Bonds4

About methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate

methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate (PubChem CID 70522054) has the molecular formula C14H17N5O7 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
PubChem CID70522054
Molecular FormulaC14H17N5O7
Molecular Weight367.32 g/mol
Exact Mass367.11
IUPAC Namemethyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(C)=O)C1O
InChIInChI=1S/C14H17N5O7/c1-5(20)25-10-7(21)9(8(22)14(23)24-2)26-13(10)19-4-18-6-11(15)16-3-17-12(6)19/h3-4,7-10,13,21-22H,1-2H3,(H2,15,16,17)/t7?,8?,9-,10?,13+/m0/s1
InChIKeyCQBZNSBRLYGLIR-UJPLGWLJSA-N
XLogP-1.87
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate with MolForge

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Launch Full Analysis

Related Compounds

[(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
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate
CID 15476927
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
CID 10256257
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate (CID 70522054) is methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate is COC(=O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC(C)=O)C1O.
What is the InChIKey of methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
The InChIKey is CQBZNSBRLYGLIR-UJPLGWLJSA-N. The full InChI is InChI=1S/C14H17N5O7/c1-5(20)25-10-7(21)9(8(22)14(23)24-2)26-13(10)19-4-18-6-11(15)16-3-17-12(6)19/h3-4,7-10,13,21-22H,1-2H3,(H2,15,16,17)/t7?,8?,9-,10?,13+/m0/s1.
What are the key properties of methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate?
methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate has a molecular weight of 367.32 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 70522054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).