(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol

C16H22Cl2N6O4 — CID 86750100

IUPAC(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
SMILESCCOC1CCCN1Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22Cl2N6O4/c1-2-27-9-4-3-5-24(9)22-13-10-14(21-16(18)20-13)23(7-19-10)15-12(26)11(25)8(6-17)28-15/h7-9,11-12,15,25-26H,2-6H2,1H3,(H,20,21,22)/t8-,9?,11-,12-,15+/m1/s1
InChIKeyYBCSNCCRJXUBIF-ZJSOHHELSA-N
MW433.30 g/mol
LogP1.12
Rot. Bonds6

About (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol

(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 86750100) has the molecular formula C16H22Cl2N6O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
PubChem CID86750100
Molecular FormulaC16H22Cl2N6O4
Molecular Weight433.30 g/mol
Exact Mass432.11
IUPAC Name(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
SMILESCCOC1CCCN1Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H22Cl2N6O4/c1-2-27-9-4-3-5-24(9)22-13-10-14(21-16(18)20-13)23(7-19-10)15-12(26)11(25)8(6-17)28-15/h7-9,11-12,15,25-26H,2-6H2,1H3,(H,20,21,22)/t8-,9?,11-,12-,15+/m1/s1
InChIKeyYBCSNCCRJXUBIF-ZJSOHHELSA-N
XLogP1.12
TPSA117.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-[[(2S)-2-ethoxypyrrolidin-1-yl]amino]purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] acetate
CID 22868449
(2R,3R,4S,5S)-2-[2-chloro-6-(cyclopentyloxyamino)purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 22868429
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
CID 16656271
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
(3R,4S)-2-[2-chloro-6-[[(1S)-2-[(2-methylphenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88893459
(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57075638

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol (CID 86750100) is (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol is CCOC1CCCN1Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is YBCSNCCRJXUBIF-ZJSOHHELSA-N. The full InChI is InChI=1S/C16H22Cl2N6O4/c1-2-27-9-4-3-5-24(9)22-13-10-14(21-16(18)20-13)23(7-19-10)15-12(26)11(25)8(6-17)28-15/h7-9,11-12,15,25-26H,2-6H2,1H3,(H,20,21,22)/t8-,9?,11-,12-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol?
(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 433.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 86750100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).