ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate

C15H18ClN9O6 — CID 135194282

IUPACethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
InChIInChI=1S/C15H18ClN9O6/c1-2-29-14(28)9(11-21-23-24-22-11)30-3-5-7(26)8(27)13(31-5)25-4-18-6-10(17)19-15(16)20-12(6)25/h4-5,7-9,13,26-27H,2-3H2,1H3,(H2,17,19,20)(H,21,22,23,24)/t5-,7-,8-,9?,13-/m1/s1
InChIKeyPMHBVNWDALYYNV-VKDXYSOPSA-N
MW455.82 g/mol
LogP-1.48
Rot. Bonds7

About ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate

ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate (PubChem CID 135194282) has the molecular formula C15H18ClN9O6 and a molecular weight of 455.82 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
PubChem CID135194282
Molecular FormulaC15H18ClN9O6
Molecular Weight455.82 g/mol
Exact Mass455.11
IUPAC Nameethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate
SMILESCCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
InChIInChI=1S/C15H18ClN9O6/c1-2-29-14(28)9(11-21-23-24-22-11)30-3-5-7(26)8(27)13(31-5)25-4-18-6-10(17)19-15(16)20-12(6)25/h4-5,7-9,13,26-27H,2-3H2,1H3,(H2,17,19,20)(H,21,22,23,24)/t5-,7-,8-,9?,13-/m1/s1
InChIKeyPMHBVNWDALYYNV-VKDXYSOPSA-N
XLogP-1.48
TPSA209.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetic acid
CID 135156694
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)pentanoic acid
CID 167283856
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
(2R)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469395
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
CID 156529353
4-[2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-ethoxy-3-oxo-2-(2H-tetrazol-5-yl)propyl]benzoic acid
CID 135194412
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?
The IUPAC name of ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate (CID 135194282) is ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate is CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1.
What is the InChIKey of ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?
The InChIKey is PMHBVNWDALYYNV-VKDXYSOPSA-N. The full InChI is InChI=1S/C15H18ClN9O6/c1-2-29-14(28)9(11-21-23-24-22-11)30-3-5-7(26)8(27)13(31-5)25-4-18-6-10(17)19-15(16)20-12(6)25/h4-5,7-9,13,26-27H,2-3H2,1H3,(H2,17,19,20)(H,21,22,23,24)/t5-,7-,8-,9?,13-/m1/s1.
What are the key properties of ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate?
ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate has a molecular weight of 455.82 g/mol, XLogP of -1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)acetate is sourced from PubChem (CID 135194282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).