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

C15H23N5O4 — CID 46874038

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4/c1-3-8(4-2)19-13-10-14(17-6-16-13)20(7-18-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,19)/t9-,11-,12-,15?/m1/s1
InChIKeySCSBSXRGHHOWMT-FJFSNTMWSA-N
MW337.38 g/mol
LogP0.04
Rot. Bonds6

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 46874038) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID46874038
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESCCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H23N5O4/c1-3-8(4-2)19-13-10-14(17-6-16-13)20(7-18-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,19)/t9-,11-,12-,15?/m1/s1
InChIKeySCSBSXRGHHOWMT-FJFSNTMWSA-N
XLogP0.04
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 46874038) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is SCSBSXRGHHOWMT-FJFSNTMWSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-3-8(4-2)19-13-10-14(17-6-16-13)20(7-18-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,19)/t9-,11-,12-,15?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 337.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-(pentan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 46874038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).