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

C14H21N5O4 — CID 15170903

IUPAC(2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21N5O4/c1-3-7(2)18-12-9-13(16-5-15-12)19(6-17-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,18)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyYJUIOYNLBQJUHH-TWBCTODHSA-N
MW323.35 g/mol
LogP-0.35
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15170903) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15170903
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC[C@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21N5O4/c1-3-7(2)18-12-9-13(16-5-15-12)19(6-17-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,18)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyYJUIOYNLBQJUHH-TWBCTODHSA-N
XLogP-0.35
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 15170903) is (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC[C@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YJUIOYNLBQJUHH-TWBCTODHSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-3-7(2)18-12-9-13(16-5-15-12)19(6-17-9)14-11(22)10(21)8(4-20)23-14/h5-8,10-11,14,20-22H,3-4H2,1-2H3,(H,15,16,18)/t7-,8+,10+,11+,14+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 323.35 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[(2S)-butan-2-yl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15170903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).