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

C16H20ClN9O6 — CID 167283856

IUPAC2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)pentanoic acid
SMILESCCCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)O)c1nn[nH]n1
InChIInChI=1S/C16H20ClN9O6/c1-2-3-16(14(29)30,13-22-24-25-23-13)31-4-6-8(27)9(28)12(32-6)26-5-19-7-10(18)20-15(17)21-11(7)26/h5-6,8-9,12,27-28H,2-4H2,1H3,(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t6-,8-,9-,12-,16?/m1/s1
InChIKeyHZZJABKBZXICBR-IHZZEADCSA-N
MW469.85 g/mol
LogP-1.01
Rot. Bonds8

About 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

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 (PubChem CID 167283856) has the molecular formula C16H20ClN9O6 and a molecular weight of 469.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)pentanoic acid
PubChem CID167283856
Molecular FormulaC16H20ClN9O6
Molecular Weight469.85 g/mol
Exact Mass469.12
IUPAC Name2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)pentanoic acid
SMILESCCCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)O)c1nn[nH]n1
InChIInChI=1S/C16H20ClN9O6/c1-2-3-16(14(29)30,13-22-24-25-23-13)31-4-6-8(27)9(28)12(32-6)26-5-19-7-10(18)20-15(17)21-11(7)26/h5-6,8-9,12,27-28H,2-4H2,1H3,(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t6-,8-,9-,12-,16?/m1/s1
InChIKeyHZZJABKBZXICBR-IHZZEADCSA-N
XLogP-1.01
TPSA220.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
CID 135156831
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
CID 135156815
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
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2H-tetrazol-5-yl)-3-thiophen-3-ylpropanoic acid
CID 135156841
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-pyridin-3-yl-2-(2H-tetrazol-5-yl)propanoic acid
CID 135156716
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
(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
[(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-(5-methyl-1,2-oxazol-3-yl)-3-phenylpropanoic acid
CID 155415312
(2R)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-amino-1,3-thiazol-4-yl)-3-phenylpropanoic acid
CID 155415241
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-(4-phenylphenyl)-2-(1,3-thiazol-4-yl)propanoic acid
CID 155415265
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]-3-phenyl-2-(2H-tetrazol-5-yl)propanoic acid
CID 146276648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)(C(=O)O)c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is HZZJABKBZXICBR-IHZZEADCSA-N. The full InChI is InChI=1S/C16H20ClN9O6/c1-2-3-16(14(29)30,13-22-24-25-23-13)31-4-6-8(27)9(28)12(32-6)26-5-19-7-10(18)20-15(17)21-11(7)26/h5-6,8-9,12,27-28H,2-4H2,1H3,(H,29,30)(H2,18,20,21)(H,22,23,24,25)/t6-,8-,9-,12-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 469.85 g/mol, XLogP of -1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167283856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).