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

C15H20ClN5O4 — CID 16656271

IUPAC(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C15H20ClN5O4/c16-4-9-11(23)12(24)15(25-9)21-6-19-10-13(17-5-18-14(10)21)20-7-2-1-3-8(7)22/h5-9,11-12,15,22-24H,1-4H2,(H,17,18,20)/t7-,8-,9-,11-,12-,15-/m1/s1
InChIKeyOHEWMLNLJBLPPD-QDYOZFCWSA-N
MW369.81 g/mol
LogP0.01
Rot. Bonds4

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

(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 16656271) has the molecular formula C15H20ClN5O4 and a molecular weight of 369.81 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID16656271
Molecular FormulaC15H20ClN5O4
Molecular Weight369.81 g/mol
Exact Mass369.12
IUPAC Name(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIInChI=1S/C15H20ClN5O4/c16-4-9-11(23)12(24)15(25-9)21-6-19-10-13(17-5-18-14(10)21)20-7-2-1-3-8(7)22/h5-9,11-12,15,22-24H,1-4H2,(H,17,18,20)/t7-,8-,9-,11-,12-,15-/m1/s1
InChIKeyOHEWMLNLJBLPPD-QDYOZFCWSA-N
XLogP0.01
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56620851
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828
(2R,5R)-2-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 167070145
(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-hydroxycyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-ethyl-5-[6-[(2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol;methane
CID 160708997
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
CID 59789654
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5R)-2-[6-[[(1S,5S)-2,3-dideuterio-5-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10736906
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(2-cyclopentylethyl)oxolane-3,4-diol
CID 21021557
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol (CID 16656271) is (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21.
What is the InChIKey of (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is OHEWMLNLJBLPPD-QDYOZFCWSA-N. The full InChI is InChI=1S/C15H20ClN5O4/c16-4-9-11(23)12(24)15(25-9)21-6-19-10-13(17-5-18-14(10)21)20-7-2-1-3-8(7)22/h5-9,11-12,15,22-24H,1-4H2,(H,17,18,20)/t7-,8-,9-,11-,12-,15-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 369.81 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(chloromethyl)-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 16656271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).