(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol

C19H23N5O4 — CID 20696356

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol
SMILESCC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)27-8-12-14(25)15(26)18(28-12)24-10-23-13-16(20)21-9-22-17(13)24/h3-7,9-10,12,14-15,18,25-26H,8H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyBQXWWDVKJFOOSA-SCFUHWHPSA-N
MW385.42 g/mol
LogP0.98
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol (PubChem CID 20696356) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol
PubChem CID20696356
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol
SMILESCC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)27-8-12-14(25)15(26)18(28-12)24-10-23-13-16(20)21-9-22-17(13)24/h3-7,9-10,12,14-15,18,25-26H,8H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKeyBQXWWDVKJFOOSA-SCFUHWHPSA-N
XLogP0.98
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol (CID 20696356) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol is CC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol?
The InChIKey is BQXWWDVKJFOOSA-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-19(2,11-6-4-3-5-7-11)27-8-12-14(25)15(26)18(28-12)24-10-23-13-16(20)21-9-22-17(13)24/h3-7,9-10,12,14-15,18,25-26H,8H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol has a molecular weight of 385.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(2-phenylpropan-2-yloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 20696356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).