(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C22H23N7O4 — CID 59460362

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N7O4/c23-19-16-20(27-11-26-19)29(21-18(32)17(31)15(10-30)33-21)22(28-16)25-8-12-3-5-13(6-4-12)14-2-1-7-24-9-14/h1-7,9,11,15,17-18,21,30-32H,8,10H2,(H,25,28)(H2,23,26,27)/t15-,17-,18-,21-/m1/s1
InChIKeySMRRGNCWJFQTPB-QTQZEZTPSA-N
MW449.47 g/mol
LogP0.69
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59460362) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59460362
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H23N7O4/c23-19-16-20(27-11-26-19)29(21-18(32)17(31)15(10-30)33-21)22(28-16)25-8-12-3-5-13(6-4-12)14-2-1-7-24-9-14/h1-7,9,11,15,17-18,21,30-32H,8,10H2,(H,25,28)(H2,23,26,27)/t15-,17-,18-,21-/m1/s1
InChIKeySMRRGNCWJFQTPB-QTQZEZTPSA-N
XLogP0.69
TPSA164.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59460362) is (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NCc1ccc(-c3cccnc3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is SMRRGNCWJFQTPB-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H23N7O4/c23-19-16-20(27-11-26-19)29(21-18(32)17(31)15(10-30)33-21)22(28-16)25-8-12-3-5-13(6-4-12)14-2-1-7-24-9-14/h1-7,9,11,15,17-18,21,30-32H,8,10H2,(H,25,28)(H2,23,26,27)/t15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 449.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-[(4-pyridin-3-ylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59460362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).