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

C17H18ClN5O5 — CID 46876665

IUPAC(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCc2ccc(Cl)cc2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H18ClN5O5/c18-9-3-1-8(2-4-9)6-27-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)28-16/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,19,21,22)/t10-,12-,13-,16?/m1/s1
InChIKeyWUEASZNFZXTMQW-AARXTDBFSA-N
MW407.81 g/mol
LogP0.25
Rot. Bonds5

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

(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876665) has the molecular formula C17H18ClN5O5 and a molecular weight of 407.81 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876665
Molecular FormulaC17H18ClN5O5
Molecular Weight407.81 g/mol
Exact Mass407.10
IUPAC Name(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCc2ccc(Cl)cc2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C17H18ClN5O5/c18-9-3-1-8(2-4-9)6-27-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)28-16/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,19,21,22)/t10-,12-,13-,16?/m1/s1
InChIKeyWUEASZNFZXTMQW-AARXTDBFSA-N
XLogP0.25
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876665) is (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCc2ccc(Cl)cc2)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WUEASZNFZXTMQW-AARXTDBFSA-N. The full InChI is InChI=1S/C17H18ClN5O5/c18-9-3-1-8(2-4-9)6-27-15-11-14(21-17(19)22-15)23(7-20-11)16-13(26)12(25)10(5-24)28-16/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,19,21,22)/t10-,12-,13-,16?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 407.81 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).