2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C20H25N5O4 — CID 135537671

IUPAC2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1
InChIKeyHPXCEMUJBTUFGO-ARFHVFGLSA-N
MW399.45 g/mol
LogP1.85
Rot. Bonds7

About 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135537671) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135537671
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1
InChIKeyHPXCEMUJBTUFGO-ARFHVFGLSA-N
XLogP1.85
TPSA125.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135537671) is 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is HPXCEMUJBTUFGO-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(28)24-20)21-11-25(18)16-9-14(27)15(10-26)29-16/h5-8,11,14-16,26-27H,2-4,9-10H2,1H3,(H2,22,23,24,28)/t14-,15+,16+/m0/s1.
What are the key properties of 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 399.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135537671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).