(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol

C19H24N6O4 — CID 155883060

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol
SMILESOCCCC(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1cccnc1
InChIInChI=1S/C19H24N6O4/c26-6-2-4-13(12-3-1-5-20-8-12)24-18-17-19(22-10-21-18)25(11-23-17)16-7-14(28)15(9-27)29-16/h1,3,5,8,10-11,13-16,26-28H,2,4,6-7,9H2,(H,21,22,24)/t13?,14-,15+,16+/m0/s1
InChIKeyMFZZJWILMSGOCJ-JAAVRUMLSA-N
MW400.44 g/mol
LogP0.79
Rot. Bonds8

About (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol (PubChem CID 155883060) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol
PubChem CID155883060
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol
SMILESOCCCC(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1cccnc1
InChIInChI=1S/C19H24N6O4/c26-6-2-4-13(12-3-1-5-20-8-12)24-18-17-19(22-10-21-18)25(11-23-17)16-7-14(28)15(9-27)29-16/h1,3,5,8,10-11,13-16,26-28H,2,4,6-7,9H2,(H,21,22,24)/t13?,14-,15+,16+/m0/s1
InChIKeyMFZZJWILMSGOCJ-JAAVRUMLSA-N
XLogP0.79
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol (CID 155883060) is (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol is OCCCC(Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)c1cccnc1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol?
The InChIKey is MFZZJWILMSGOCJ-JAAVRUMLSA-N. The full InChI is InChI=1S/C19H24N6O4/c26-6-2-4-13(12-3-1-5-20-8-12)24-18-17-19(22-10-21-18)25(11-23-17)16-7-14(28)15(9-27)29-16/h1,3,5,8,10-11,13-16,26-28H,2,4,6-7,9H2,(H,21,22,24)/t13?,14-,15+,16+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol has a molecular weight of 400.44 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-1-pyridin-3-ylbutyl)amino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 155883060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).