(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol

C13H19N5O4 — CID 71161667

IUPAC(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol
SMILESCC1OC(CO)[C@@H](O)[C@](C)(O)C1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O4/c1-6-9(13(2,21)10(20)7(3-19)22-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,19-21H,3H2,1-2H3,(H2,14,15,16)/t6?,7?,9?,10-,13-/m1/s1
InChIKeyXHROVBCRNOUZDU-QCLAXSCESA-N
MW309.33 g/mol
LogP-1.16
Rot. Bonds2

About (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol

(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol (PubChem CID 71161667) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol
PubChem CID71161667
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol
SMILESCC1OC(CO)[C@@H](O)[C@](C)(O)C1n1cnc2c(N)ncnc21
InChIInChI=1S/C13H19N5O4/c1-6-9(13(2,21)10(20)7(3-19)22-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,19-21H,3H2,1-2H3,(H2,14,15,16)/t6?,7?,9?,10-,13-/m1/s1
InChIKeyXHROVBCRNOUZDU-QCLAXSCESA-N
XLogP-1.16
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol?
The IUPAC name of (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol (CID 71161667) is (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol.
What is the SMILES notation for (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol?
The canonical SMILES for (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol is CC1OC(CO)[C@@H](O)[C@](C)(O)C1n1cnc2c(N)ncnc21.
What is the InChIKey of (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol?
The InChIKey is XHROVBCRNOUZDU-QCLAXSCESA-N. The full InChI is InChI=1S/C13H19N5O4/c1-6-9(13(2,21)10(20)7(3-19)22-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-7,9-10,19-21H,3H2,1-2H3,(H2,14,15,16)/t6?,7?,9?,10-,13-/m1/s1.
What are the key properties of (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol?
(3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol has a molecular weight of 309.33 g/mol, XLogP of -1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4,6-dimethyloxane-3,4-diol is sourced from PubChem (CID 71161667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).