(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H16ClN5O4 — CID 154121086

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN5O4/c17-8-4-2-1-3-7(8)14-20-13(18)10-15(21-14)22(6-19-10)16-12(25)11(24)9(5-23)26-16/h1-4,6,9,11-12,16,23-25H,5H2,(H2,18,20,21)/t9-,11-,12-,16-/m1/s1
InChIKeyVXFFOJOPIMYJKG-UBEDBUPSSA-N
MW377.79 g/mol
LogP0.34
Rot. Bonds3

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

(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 154121086) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID154121086
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(-c2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16ClN5O4/c17-8-4-2-1-3-7(8)14-20-13(18)10-15(21-14)22(6-19-10)16-12(25)11(24)9(5-23)26-16/h1-4,6,9,11-12,16,23-25H,5H2,(H2,18,20,21)/t9-,11-,12-,16-/m1/s1
InChIKeyVXFFOJOPIMYJKG-UBEDBUPSSA-N
XLogP0.34
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-2-pyridin-2-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486926
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,3R,4S,5S)-2-(6-amino-2-naphthalen-1-ylpurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 54548115
(2R,3R,4S,5R)-2-[6-amino-2-(furan-3-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121486885
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
(4S)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70910700
(3R,4S,5R)-2-[6-amino-2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876729
(3R,5R)-2-[6-amino-2-(1-benzylpyrazol-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408595

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 154121086) is (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(-c2ccccc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is VXFFOJOPIMYJKG-UBEDBUPSSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c17-8-4-2-1-3-7(8)14-20-13(18)10-15(21-14)22(6-19-10)16-12(25)11(24)9(5-23)26-16/h1-4,6,9,11-12,16,23-25H,5H2,(H2,18,20,21)/t9-,11-,12-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 377.79 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(2-chlorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 154121086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).