(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

C17H24ClN9O3 — CID 87638500

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
SMILESCCC(CC)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2nnn(CC)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24ClN9O3/c1-4-8(5-2)20-13-9-15(22-17(18)21-13)26(7-19-9)16-11(29)10(28)12(30-16)14-23-25-27(6-3)24-14/h7-8,10-12,16,28-29H,4-6H2,1-3H3,(H,20,21,22)/t10-,11+,12-,16+/m0/s1
InChIKeyIXOLJTKOUPEWHE-MEQWQQMJSA-N
MW437.89 g/mol
LogP1.08
Rot. Bonds7

About (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 87638500) has the molecular formula C17H24ClN9O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
PubChem CID87638500
Molecular FormulaC17H24ClN9O3
Molecular Weight437.89 g/mol
Exact Mass437.17
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
SMILESCCC(CC)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2nnn(CC)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24ClN9O3/c1-4-8(5-2)20-13-9-15(22-17(18)21-13)26(7-19-9)16-11(29)10(28)12(30-16)14-23-25-27(6-3)24-14/h7-8,10-12,16,28-29H,4-6H2,1-3H3,(H,20,21,22)/t10-,11+,12-,16+/m0/s1
InChIKeyIXOLJTKOUPEWHE-MEQWQQMJSA-N
XLogP1.08
TPSA148.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87797514
acetic acid;(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[2-[2-(1-methylimidazol-4-yl)ethylamino]-6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70027668
(2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol
CID 86645703
(2R,3S,4R,5R)-2-(2-ethyltetrazol-5-yl)-5-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(pyrrolidin-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 70099154
(2R,3R,4S,5R)-2-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 69306608
(2R,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70869073
(2R,3R,4S,5R)-2-[6-amino-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 10184455
(2R,3R,4S,5R)-2-[6-(3,3-dimethylbutylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70117216
(2R,3R,4S,5R)-2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[3-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]amino]-2-hydroxypropyl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 24878385
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 11214123
(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 70097955
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 70027283

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol (CID 87638500) is (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is CCC(CC)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](c2nnn(CC)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
The InChIKey is IXOLJTKOUPEWHE-MEQWQQMJSA-N. The full InChI is InChI=1S/C17H24ClN9O3/c1-4-8(5-2)20-13-9-15(22-17(18)21-13)26(7-19-9)16-11(29)10(28)12(30-16)14-23-25-27(6-3)24-14/h7-8,10-12,16,28-29H,4-6H2,1-3H3,(H,20,21,22)/t10-,11+,12-,16+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 437.89 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 87638500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).