(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate

C20H27N5O4 — CID 21122886

IUPAC(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate
SMILESCCCCc1ccc(Nc2ncc3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1.O
InChIInChI=1S/C20H25N5O3.H2O/c1-2-3-4-13-5-7-14(8-6-13)23-20-21-10-15-19(24-20)25(12-22-15)18-9-16(27)17(11-26)28-18;/h5-8,10,12,16-18,26-27H,2-4,9,11H2,1H3,(H,21,23,24);1H2/t16-,17+,18+;/m0./s1
InChIKeyIWCUOXHWGGVFSB-QQBJDQAASA-N
MW401.47 g/mol
LogP1.73
Rot. Bonds7

About (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate

(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate (PubChem CID 21122886) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate
PubChem CID21122886
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate
SMILESCCCCc1ccc(Nc2ncc3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1.O
InChIInChI=1S/C20H25N5O3.H2O/c1-2-3-4-13-5-7-14(8-6-13)23-20-21-10-15-19(24-20)25(12-22-15)18-9-16(27)17(11-26)28-18;/h5-8,10,12,16-18,26-27H,2-4,9,11H2,1H3,(H,21,23,24);1H2/t16-,17+,18+;/m0./s1
InChIKeyIWCUOXHWGGVFSB-QQBJDQAASA-N
XLogP1.73
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The IUPAC name of (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate (CID 21122886) is (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate.
What is the SMILES notation for (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The canonical SMILES for (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate is CCCCc1ccc(Nc2ncc3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1.O.
What is the InChIKey of (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate?
The InChIKey is IWCUOXHWGGVFSB-QQBJDQAASA-N. The full InChI is InChI=1S/C20H25N5O3.H2O/c1-2-3-4-13-5-7-14(8-6-13)23-20-21-10-15-19(24-20)25(12-22-15)18-9-16(27)17(11-26)28-18;/h5-8,10,12,16-18,26-27H,2-4,9,11H2,1H3,(H,21,23,24);1H2/t16-,17+,18+;/m0./s1.
What are the key properties of (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate?
(2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate has a molecular weight of 401.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-(4-butylanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;hydrate is sourced from PubChem (CID 21122886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).