(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol

C20H21N5O5 — CID 69427076

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O5/c1-21-18-15-19(25(10-22-15)20-17(29)16(28)13(9-26)30-20)24-14(23-18)8-7-12(27)11-5-3-2-4-6-11/h2-6,10,12-13,16-17,20,26-29H,9H2,1H3,(H,21,23,24)/t12?,13-,16-,17-,20-/m1/s1
InChIKeyJBOIOQGHPYQVRR-CYMTZGNCSA-N
MW411.42 g/mol
LogP-0.44
Rot. Bonds4

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 69427076) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID69427076
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol
SMILESCNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H21N5O5/c1-21-18-15-19(25(10-22-15)20-17(29)16(28)13(9-26)30-20)24-14(23-18)8-7-12(27)11-5-3-2-4-6-11/h2-6,10,12-13,16-17,20,26-29H,9H2,1H3,(H,21,23,24)/t12?,13-,16-,17-,20-/m1/s1
InChIKeyJBOIOQGHPYQVRR-CYMTZGNCSA-N
XLogP-0.44
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

CV-1808
CID 6917803
Sonedenoson
CID 9910098
Benzyladenosine
CID 92208
(R)-Pia
CID 93205
2-[6-amino-2-(phenylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1585
Metrifudil
CID 65710
(125I)Apnea
CID 4397
Peneca
CID 9953255
(N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
CID 146676950
N(6)-Phenyladenosine
CID 101430
Tyrosyladenylate
CID 449029
Apnea
CID 9952135

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol (CID 69427076) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol is CNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JBOIOQGHPYQVRR-CYMTZGNCSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-21-18-15-19(25(10-22-15)20-17(29)16(28)13(9-26)30-20)24-14(23-18)8-7-12(27)11-5-3-2-4-6-11/h2-6,10,12-13,16-17,20,26-29H,9H2,1H3,(H,21,23,24)/t12?,13-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 411.42 g/mol, XLogP of -0.44, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(3-hydroxy-3-phenylprop-1-ynyl)-6-(methylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 69427076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).